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Showing metabocard for Isobutylidene (HMDB0302266)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:26:36 UTC
Update Date2021-09-23 16:26:36 UTC
HMDB IDHMDB0302266
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsobutylidene
DescriptionIsobutylidene, also known as isobutylidene diurea or diureido isobutane, is a member of the class of compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Isobutylidene is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isobutylidene can be found in wild celery, which makes isobutylidene a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302266 (Isobutylidene)


  Mrv0541 02241221272D          

 12 11  0  0  0  0            999 V2000
    4.6184   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
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3D MOL for HMDB0302266 (Isobutylidene)

HMDB0302266
     RDKit          3D
Isobutylidene
 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.3506   -1.0890    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -0.1228    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -0.6676   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    0.3128    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    1.2293   -0.8437 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    2.5653   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    3.3599   -1.9710 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    3.0828    0.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.8459    0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -1.2264    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -2.3960    0.4928 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.5464    1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.5019    2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -1.8131    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -1.5903    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    0.7602    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -0.9549   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -1.5647   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.1114   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    0.8662    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    0.8262   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    3.0828   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    4.2759   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958   -1.4517   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -2.4883    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -3.2138   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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3D SDF for HMDB0302266 (Isobutylidene)


  Mrv0541 02241221272D          

 12 11  0  0  0  0            999 V2000
    4.6184   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302266

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NC(N)=O)NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12)

> <INCHI_KEY>
QFHMNFAUXJAINK-UHFFFAOYSA-N

> <FORMULA>
C6H14N4O2

> <MOLECULAR_WEIGHT>
174.201

> <EXACT_MASS>
174.111675712

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.41142686262079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-(carbamoylamino)-2-methylpropyl]urea

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-0.9960100219999997

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.99494729403779

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.556787818985612

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8416115655969807

> <JCHEM_POLAR_SURFACE_AREA>
110.24

> <JCHEM_REFRACTIVITY>
42.6466

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(carbamoylamino)-2-methylpropylurea

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302266 (Isobutylidene)

HMDB0302266
     RDKit          3D
Isobutylidene
 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.3506   -1.0890    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -0.1228    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -0.6676   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    0.3128    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    1.2293   -0.8437 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    2.5653   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    3.3599   -1.9710 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    3.0828    0.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.8459    0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -1.2264    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -2.3960    0.4928 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.5464    1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.5019    2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -1.8131    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -1.5903    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    0.7602    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -0.9549   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -1.5647   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.1114   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    0.8662    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    0.8262   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    3.0828   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    4.2759   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958   -1.4517   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -2.4883    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -3.2138   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0302266 (Isobutylidene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.621  -0.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.287  -1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954  -0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.954  -3.437   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.286  -3.437   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.620  -1.127   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       8.621  -3.437   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.955  -1.127   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      11.288  -3.437   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0302266 (Isobutylidene)

COMPND    HMDB0302266
HETATM    1  C1  UNL     1      -1.351  -1.089   1.708  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.353  -0.123   0.541  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.029  -0.668  -0.675  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.074   0.313   0.269  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.044   1.229  -0.844  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.437   2.565  -0.806  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.358   3.360  -1.971  1.00  0.00           N  
HETATM    8  O1  UNL     1       0.864   3.083   0.250  1.00  0.00           O  
HETATM    9  N3  UNL     1       0.889  -0.846   0.043  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.001  -1.226   0.799  1.00  0.00           C  
HETATM   11  N4  UNL     1       2.744  -2.396   0.493  1.00  0.00           N  
HETATM   12  O2  UNL     1       2.386  -0.546   1.779  1.00  0.00           O  
HETATM   13  H1  UNL     1      -1.141  -0.502   2.625  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.522  -1.813   1.598  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.320  -1.590   1.817  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.966   0.760   0.888  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.272  -0.955  -1.433  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.644  -1.565  -0.484  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.665   0.111  -1.171  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.462   0.866   1.140  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.308   0.826  -1.740  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.745   3.083  -2.896  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.115   4.276  -1.903  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.596  -1.452  -0.781  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.764  -2.488   0.761  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.320  -3.214  -0.008  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5    9   20
CONECT    5    6   21
CONECT    6    7    8    8
CONECT    7   22   23
CONECT    9   10   24
CONECT   10   11   12   12
CONECT   11   25   26
END
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SMILES for HMDB0302266 (Isobutylidene)

CC(C)C(NC(N)=O)NC(N)=O
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INCHI for HMDB0302266 (Isobutylidene)

InChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Diureido isobutaneMeSH
Isobutylidene diureaMeSH
Isobutylidene ureaMeSH
DUIBMeSH
Chemical FormulaC6H14N4O2
Average Molecular Weight174.201
Monoisotopic Molecular Weight174.111675712
IUPAC Name[1-(carbamoylamino)-2-methylpropyl]urea
Traditional Name1-(carbamoylamino)-2-methylpropylurea
CAS Registry NumberNot Available
SMILES
CC(C)C(NC(N)=O)NC(N)=O
InChI Identifier
InChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12)
InChI KeyQFHMNFAUXJAINK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassUreas
Direct ParentUreas
Alternative Parents
Substituents
  • Urea
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.2ALOGPS
logP-1ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)14.56ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area110.24 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.65 m³·mol⁻¹ChemAxon
Polarizability17.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+139.9132859911
AllCCS[M+H-H2O]+136.19532859911
AllCCS[M+Na]+144.36132859911
AllCCS[M+NH4]+143.36632859911
AllCCS[M-H]-136.53432859911
AllCCS[M+Na-2H]-138.33332859911
AllCCS[M+HCOO]-140.36832859911
DeepCCS[M+H]+138.66130932474
DeepCCS[M-H]-136.44630932474
DeepCCS[M-2H]-172.37930932474
DeepCCS[M+Na]+147.33530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.478 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.41 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid492.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid327.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid43.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid184.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid64.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid315.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid243.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)822.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid658.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid41.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid759.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid184.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid313.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate677.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA586.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water325.7 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isobutylidene,1TMS,isomer #1CC(C)C(NC(N)=O)NC(=O)N[Si](C)(C)C2023.2Semi standard non polar33892256
Isobutylidene,1TMS,isomer #1CC(C)C(NC(N)=O)NC(=O)N[Si](C)(C)C1872.5Standard non polar33892256
Isobutylidene,1TMS,isomer #1CC(C)C(NC(N)=O)NC(=O)N[Si](C)(C)C3278.0Standard polar33892256
Isobutylidene,1TMS,isomer #2CC(C)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C1884.9Semi standard non polar33892256
Isobutylidene,1TMS,isomer #2CC(C)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C1811.6Standard non polar33892256
Isobutylidene,1TMS,isomer #2CC(C)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C3325.2Standard polar33892256
Isobutylidene,2TMS,isomer #1CC(C)C(NC(=O)N[Si](C)(C)C)NC(=O)N[Si](C)(C)C2139.1Semi standard non polar33892256
Isobutylidene,2TMS,isomer #1CC(C)C(NC(=O)N[Si](C)(C)C)NC(=O)N[Si](C)(C)C1878.6Standard non polar33892256
Isobutylidene,2TMS,isomer #1CC(C)C(NC(=O)N[Si](C)(C)C)NC(=O)N[Si](C)(C)C2878.6Standard polar33892256
Isobutylidene,2TMS,isomer #2CC(C)C(NC(=O)N[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C1965.6Semi standard non polar33892256
Isobutylidene,2TMS,isomer #2CC(C)C(NC(=O)N[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C1779.9Standard non polar33892256
Isobutylidene,2TMS,isomer #2CC(C)C(NC(=O)N[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C2870.3Standard polar33892256
Isobutylidene,2TMS,isomer #3CC(C)C(NC(N)=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1919.1Semi standard non polar33892256
Isobutylidene,2TMS,isomer #3CC(C)C(NC(N)=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1864.9Standard non polar33892256
Isobutylidene,2TMS,isomer #3CC(C)C(NC(N)=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C2967.9Standard polar33892256
Isobutylidene,2TMS,isomer #4CC(C)C(NC(N)=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C2056.3Semi standard non polar33892256
Isobutylidene,2TMS,isomer #4CC(C)C(NC(N)=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C1884.4Standard non polar33892256
Isobutylidene,2TMS,isomer #4CC(C)C(NC(N)=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C3076.1Standard polar33892256
Isobutylidene,2TMS,isomer #5CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C1851.5Semi standard non polar33892256
Isobutylidene,2TMS,isomer #5CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C1749.2Standard non polar33892256
Isobutylidene,2TMS,isomer #5CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C3070.3Standard polar33892256
Isobutylidene,3TMS,isomer #1CC(C)C(NC(=O)N[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1996.0Semi standard non polar33892256
Isobutylidene,3TMS,isomer #1CC(C)C(NC(=O)N[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1865.5Standard non polar33892256
Isobutylidene,3TMS,isomer #1CC(C)C(NC(=O)N[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C2536.5Standard polar33892256
Isobutylidene,3TMS,isomer #2CC(C)C(NC(=O)N[Si](C)(C)C)NC(=O)N([Si](C)(C)C)[Si](C)(C)C2090.3Semi standard non polar33892256
Isobutylidene,3TMS,isomer #2CC(C)C(NC(=O)N[Si](C)(C)C)NC(=O)N([Si](C)(C)C)[Si](C)(C)C1875.6Standard non polar33892256
Isobutylidene,3TMS,isomer #2CC(C)C(NC(=O)N[Si](C)(C)C)NC(=O)N([Si](C)(C)C)[Si](C)(C)C2624.9Standard polar33892256
Isobutylidene,3TMS,isomer #3CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1895.4Semi standard non polar33892256
Isobutylidene,3TMS,isomer #3CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1815.8Standard non polar33892256
Isobutylidene,3TMS,isomer #3CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C2662.9Standard polar33892256
Isobutylidene,3TMS,isomer #4CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C1956.1Semi standard non polar33892256
Isobutylidene,3TMS,isomer #4CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C1858.6Standard non polar33892256
Isobutylidene,3TMS,isomer #4CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C2746.7Standard polar33892256
Isobutylidene,3TMS,isomer #5CC(C)C(NC(N)=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1965.9Semi standard non polar33892256
Isobutylidene,3TMS,isomer #5CC(C)C(NC(N)=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1865.2Standard non polar33892256
Isobutylidene,3TMS,isomer #5CC(C)C(NC(N)=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2769.6Standard polar33892256
Isobutylidene,4TMS,isomer #1CC(C)C(N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1961.3Semi standard non polar33892256
Isobutylidene,4TMS,isomer #1CC(C)C(N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1927.8Standard non polar33892256
Isobutylidene,4TMS,isomer #1CC(C)C(N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C2277.7Standard polar33892256
Isobutylidene,4TMS,isomer #2CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C2001.9Semi standard non polar33892256
Isobutylidene,4TMS,isomer #2CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1953.8Standard non polar33892256
Isobutylidene,4TMS,isomer #2CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C2381.8Standard polar33892256
Isobutylidene,4TMS,isomer #3CC(C)C(NC(=O)N[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2044.9Semi standard non polar33892256
Isobutylidene,4TMS,isomer #3CC(C)C(NC(=O)N[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1910.1Standard non polar33892256
Isobutylidene,4TMS,isomer #3CC(C)C(NC(=O)N[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2316.7Standard polar33892256
Isobutylidene,4TMS,isomer #4CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)N([Si](C)(C)C)[Si](C)(C)C2079.3Semi standard non polar33892256
Isobutylidene,4TMS,isomer #4CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)N([Si](C)(C)C)[Si](C)(C)C1972.9Standard non polar33892256
Isobutylidene,4TMS,isomer #4CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)N([Si](C)(C)C)[Si](C)(C)C2445.8Standard polar33892256
Isobutylidene,4TMS,isomer #5CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1992.2Semi standard non polar33892256
Isobutylidene,4TMS,isomer #5CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1917.4Standard non polar33892256
Isobutylidene,4TMS,isomer #5CC(C)C(N(C(N)=O)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2535.0Standard polar33892256
Isobutylidene,5TMS,isomer #1CC(C)C(N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2054.1Semi standard non polar33892256
Isobutylidene,5TMS,isomer #1CC(C)C(N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2032.9Standard non polar33892256
Isobutylidene,5TMS,isomer #1CC(C)C(N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2091.1Standard polar33892256
Isobutylidene,5TMS,isomer #2CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2112.5Semi standard non polar33892256
Isobutylidene,5TMS,isomer #2CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2061.7Standard non polar33892256
Isobutylidene,5TMS,isomer #2CC(C)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2181.0Standard polar33892256
Isobutylidene,6TMS,isomer #1CC(C)C(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2179.4Semi standard non polar33892256
Isobutylidene,6TMS,isomer #1CC(C)C(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2196.5Standard non polar33892256
Isobutylidene,6TMS,isomer #1CC(C)C(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1989.2Standard polar33892256
Isobutylidene,1TBDMS,isomer #1CC(C)C(NC(N)=O)NC(=O)N[Si](C)(C)C(C)(C)C2242.6Semi standard non polar33892256
Isobutylidene,1TBDMS,isomer #1CC(C)C(NC(N)=O)NC(=O)N[Si](C)(C)C(C)(C)C2073.7Standard non polar33892256
Isobutylidene,1TBDMS,isomer #1CC(C)C(NC(N)=O)NC(=O)N[Si](C)(C)C(C)(C)C3242.5Standard polar33892256
Isobutylidene,1TBDMS,isomer #2CC(C)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C(C)(C)C2122.5Semi standard non polar33892256
Isobutylidene,1TBDMS,isomer #2CC(C)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C(C)(C)C1969.2Standard non polar33892256
Isobutylidene,1TBDMS,isomer #2CC(C)C(NC(N)=O)N(C(N)=O)[Si](C)(C)C(C)(C)C3345.0Standard polar33892256
Isobutylidene,2TBDMS,isomer #1CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)N[Si](C)(C)C(C)(C)C2521.3Semi standard non polar33892256
Isobutylidene,2TBDMS,isomer #1CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)N[Si](C)(C)C(C)(C)C2175.9Standard non polar33892256
Isobutylidene,2TBDMS,isomer #1CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)N[Si](C)(C)C(C)(C)C2778.6Standard polar33892256
Isobutylidene,2TBDMS,isomer #2CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2368.7Semi standard non polar33892256
Isobutylidene,2TBDMS,isomer #2CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2127.3Standard non polar33892256
Isobutylidene,2TBDMS,isomer #2CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2889.9Standard polar33892256
Isobutylidene,2TBDMS,isomer #3CC(C)C(NC(N)=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2373.8Semi standard non polar33892256
Isobutylidene,2TBDMS,isomer #3CC(C)C(NC(N)=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2162.6Standard non polar33892256
Isobutylidene,2TBDMS,isomer #3CC(C)C(NC(N)=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2961.2Standard polar33892256
Isobutylidene,2TBDMS,isomer #4CC(C)C(NC(N)=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2416.9Semi standard non polar33892256
Isobutylidene,2TBDMS,isomer #4CC(C)C(NC(N)=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2232.2Standard non polar33892256
Isobutylidene,2TBDMS,isomer #4CC(C)C(NC(N)=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3013.6Standard polar33892256
Isobutylidene,2TBDMS,isomer #5CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2289.5Semi standard non polar33892256
Isobutylidene,2TBDMS,isomer #5CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2092.4Standard non polar33892256
Isobutylidene,2TBDMS,isomer #5CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C3114.2Standard polar33892256
Isobutylidene,3TBDMS,isomer #1CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2648.1Semi standard non polar33892256
Isobutylidene,3TBDMS,isomer #1CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2340.5Standard non polar33892256
Isobutylidene,3TBDMS,isomer #1CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2676.0Standard polar33892256
Isobutylidene,3TBDMS,isomer #2CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2660.0Semi standard non polar33892256
Isobutylidene,3TBDMS,isomer #2CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2391.1Standard non polar33892256
Isobutylidene,3TBDMS,isomer #2CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2703.6Standard polar33892256
Isobutylidene,3TBDMS,isomer #3CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2529.1Semi standard non polar33892256
Isobutylidene,3TBDMS,isomer #3CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2321.0Standard non polar33892256
Isobutylidene,3TBDMS,isomer #3CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2845.0Standard polar33892256
Isobutylidene,3TBDMS,isomer #4CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2584.3Semi standard non polar33892256
Isobutylidene,3TBDMS,isomer #4CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2379.4Standard non polar33892256
Isobutylidene,3TBDMS,isomer #4CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2870.6Standard polar33892256
Isobutylidene,3TBDMS,isomer #5CC(C)C(NC(N)=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2619.6Semi standard non polar33892256
Isobutylidene,3TBDMS,isomer #5CC(C)C(NC(N)=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2401.6Standard non polar33892256
Isobutylidene,3TBDMS,isomer #5CC(C)C(NC(N)=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2841.6Standard polar33892256
Isobutylidene,4TBDMS,isomer #1CC(C)C(N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2793.4Semi standard non polar33892256
Isobutylidene,4TBDMS,isomer #1CC(C)C(N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2580.1Standard non polar33892256
Isobutylidene,4TBDMS,isomer #1CC(C)C(N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2635.0Standard polar33892256
Isobutylidene,4TBDMS,isomer #2CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2835.5Semi standard non polar33892256
Isobutylidene,4TBDMS,isomer #2CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2614.8Standard non polar33892256
Isobutylidene,4TBDMS,isomer #2CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2673.0Standard polar33892256
Isobutylidene,4TBDMS,isomer #3CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2860.4Semi standard non polar33892256
Isobutylidene,4TBDMS,isomer #3CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2603.7Standard non polar33892256
Isobutylidene,4TBDMS,isomer #3CC(C)C(NC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2642.5Standard polar33892256
Isobutylidene,4TBDMS,isomer #4CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2856.9Semi standard non polar33892256
Isobutylidene,4TBDMS,isomer #4CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2663.0Standard non polar33892256
Isobutylidene,4TBDMS,isomer #4CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2677.2Standard polar33892256
Isobutylidene,4TBDMS,isomer #5CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2788.6Semi standard non polar33892256
Isobutylidene,4TBDMS,isomer #5CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2609.4Standard non polar33892256
Isobutylidene,4TBDMS,isomer #5CC(C)C(N(C(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2842.8Standard polar33892256
Isobutylidene,5TBDMS,isomer #1CC(C)C(N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3037.8Semi standard non polar33892256
Isobutylidene,5TBDMS,isomer #1CC(C)C(N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2873.1Standard non polar33892256
Isobutylidene,5TBDMS,isomer #1CC(C)C(N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2599.1Standard polar33892256
Isobutylidene,5TBDMS,isomer #2CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3067.8Semi standard non polar33892256
Isobutylidene,5TBDMS,isomer #2CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2905.2Standard non polar33892256
Isobutylidene,5TBDMS,isomer #2CC(C)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2608.8Standard polar33892256
Isobutylidene,6TBDMS,isomer #1CC(C)C(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3314.6Semi standard non polar33892256
Isobutylidene,6TBDMS,isomer #1CC(C)C(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3187.2Standard non polar33892256
Isobutylidene,6TBDMS,isomer #1CC(C)C(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2627.2Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylidene 10V, Positive-QTOFsplash10-003r-1900000000-20f3f0de5d7c2562ad3d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylidene 20V, Positive-QTOFsplash10-0019-9600000000-e935099103e33d1f33082016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylidene 40V, Positive-QTOFsplash10-0079-9200000000-5eb5857108b6b361db1e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylidene 10V, Negative-QTOFsplash10-001r-7900000000-5a3f155cdb15ec47b44c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylidene 20V, Negative-QTOFsplash10-0019-9800000000-2f65876e784328dec1182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylidene 40V, Negative-QTOFsplash10-0006-9100000000-10c329935bfa5e85225e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylidene 10V, Positive-QTOFsplash10-014i-2900000000-71c24012af019b4443612021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylidene 20V, Positive-QTOFsplash10-00r2-9400000000-0ec7d5dee64aa8844e082021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylidene 40V, Positive-QTOFsplash10-00dj-9000000000-de7bf0249baf3eb590b82021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylidene 10V, Negative-QTOFsplash10-00e9-0900000000-7715a72c500385f0d7222021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylidene 20V, Negative-QTOFsplash10-0006-9000000000-3f05cb0114b4bfd1c6e32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutylidene 40V, Negative-QTOFsplash10-0006-9000000000-7804b8fb1596ee856ba62021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003951
KNApSAcK IDNot Available
Chemspider ID21083
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available