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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-22 19:51:59 UTC
Update Date2021-09-14 15:39:06 UTC
HMDB IDHMDB0061164
Secondary Accession Numbers
  • HMDB61164
Metabolite Identification
Common NameN-Trifluoroacetyladriamycin
DescriptionN-Trifluoroacetyladriamycin, also known as AD 41, belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Valrubicin is a semisynthetic analog of the anthracycline doxorubicin, and is administered by infusion directly into the bladder. N-Trifluoroacetyladriamycin is an extremely weak basic (essentially neutral) compound (based on its pKa). N-Trifluoroacetyladriamycin is a metabolite of valrubicin. Valrubicin (N-trifluoroacetyladriamycin-14-valerate, trade name Valstar) is a chemotherapy drug used to treat bladder cancer.
Structure
Data?1563866153
Synonyms
ValueSource
AD 41HMDB
Chemical FormulaC29H28F3NO12
Average Molecular Weight639.5273
Monoisotopic Molecular Weight639.15635998
IUPAC Name2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-4-yl]acetamide
Traditional Name2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy}oxan-4-yl]acetamide
CAS Registry NumberNot Available
SMILES
[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(=O)CO)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
InChI Identifier
InChI=1S/C29H28F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15,17,22,34,36,38,40,42H,6-9H2,1-2H3,(H,33,41)/t10-,13-,15-,17-,22+,28-/m0/s1
InChI KeyRQIOYWADAKTIJC-XUKKXQNXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassAnthracyclines
Sub ClassNot Available
Direct ParentAnthracyclines
Alternative Parents
Substituents
  • Anthracycline
  • Anthracyclinone-skeleton
  • Tetracenequinone
  • 9,10-anthraquinone
  • 1,4-anthraquinone
  • Anthracene
  • Glycosyl compound
  • O-glycosyl compound
  • Tetralin
  • Aryl ketone
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Alpha-hydroxy ketone
  • Vinylogous acid
  • Tertiary alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Secondary alcohol
  • Ketone
  • Organoheterocyclic compound
  • Acetal
  • Carboxylic acid derivative
  • Ether
  • Oxacycle
  • Polyol
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Primary alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
Water Solubility0.39 g/LALOGPS
logP2.1ALOGPS
logP2.46ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)5.39ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area209.15 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity145.05 m³·mol⁻¹ChemAxon
Polarizability59.17 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-261.00930932474
DeepCCS[M+Na]+235.43330932474
AllCCS[M+H]+233.932859911
AllCCS[M+H-H2O]+232.932859911
AllCCS[M+NH4]+234.832859911
AllCCS[M+Na]+235.132859911
AllCCS[M-H]-235.632859911
AllCCS[M+Na-2H]-238.032859911
AllCCS[M+HCOO]-240.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Trifluoroacetyladriamycin[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(=O)CO)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O15228.2Standard polar33892256
N-Trifluoroacetyladriamycin[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(=O)CO)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O13885.8Standard non polar33892256
N-Trifluoroacetyladriamycin[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(=O)CO)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O14530.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Trifluoroacetyladriamycin,1TMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4081.1Semi standard non polar33892256
N-Trifluoroacetyladriamycin,1TMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4096.0Semi standard non polar33892256
N-Trifluoroacetyladriamycin,1TMS,isomer #3COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4084.9Semi standard non polar33892256
N-Trifluoroacetyladriamycin,1TMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4027.2Semi standard non polar33892256
N-Trifluoroacetyladriamycin,1TMS,isomer #5COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4058.5Semi standard non polar33892256
N-Trifluoroacetyladriamycin,1TMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4109.5Semi standard non polar33892256
N-Trifluoroacetyladriamycin,1TMS,isomer #7COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4120.3Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4088.2Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #10COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4086.8Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #11COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4121.8Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #12COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4043.3Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #13COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4068.1Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #14COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4077.3Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #15COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4114.4Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #16COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4027.2Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #17COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4072.1Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #18COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4064.2Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #19COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4074.6Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4080.8Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #20COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4094.9Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #21COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4121.0Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #3COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4029.2Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4048.2Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #5COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4088.8Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4107.0Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #7COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4086.0Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #8COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4047.8Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #9COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4074.5Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4079.2Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #10COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4023.1Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #11COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4061.4Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #12COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4064.9Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #13COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4059.6Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #14COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4080.3Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #15COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4117.9Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #16COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4061.4Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #17COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4077.5Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #18COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4073.5Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #19COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4113.9Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4058.1Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #20COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4048.6Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #21COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4065.9Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #22COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4075.3Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #23COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4075.3Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #24COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4110.6Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #25COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4111.7Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #26COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4044.2Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #27COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4062.5Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #28COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4072.8Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #29COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4064.9Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #3COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4055.1Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #30COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4107.9Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #31COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4106.8Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #32COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4048.2Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #33COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4062.1Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #34COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4095.8Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #35COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O4096.6Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4082.8Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #5COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4109.2Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4060.6Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #7COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4049.5Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #8COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4087.0Semi standard non polar33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #9COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O4104.3Semi standard non polar33892256
N-Trifluoroacetyladriamycin,1TBDMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4278.1Semi standard non polar33892256
N-Trifluoroacetyladriamycin,1TBDMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4285.6Semi standard non polar33892256
N-Trifluoroacetyladriamycin,1TBDMS,isomer #3COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4275.9Semi standard non polar33892256
N-Trifluoroacetyladriamycin,1TBDMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4249.5Semi standard non polar33892256
N-Trifluoroacetyladriamycin,1TBDMS,isomer #5COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O4255.9Semi standard non polar33892256
N-Trifluoroacetyladriamycin,1TBDMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4301.7Semi standard non polar33892256
N-Trifluoroacetyladriamycin,1TBDMS,isomer #7COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4299.2Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4465.3Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #10COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4459.0Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #11COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4479.2Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #12COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4442.8Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #13COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O4428.7Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #14COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4444.8Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #15COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4471.6Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #16COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O4436.9Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #17COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4476.5Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #18COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4464.2Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #19COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O4449.8Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4465.5Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #20COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O4461.7Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #21COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4477.6Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #3COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)CO[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4454.3Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O4445.1Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #5COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4464.4Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O4477.8Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #7COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4444.5Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #8COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4455.7Semi standard non polar33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #9COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4441.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0arr-8734095000-a7a52775659cf365e61b2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 10V, Positive-QTOFsplash10-0002-7007219000-8332a5262a6bc114a83e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 20V, Positive-QTOFsplash10-0002-2249202000-936ce324375f0dfeb74b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 40V, Positive-QTOFsplash10-0002-9103000000-024e6c0e6215e6868c382017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 10V, Negative-QTOFsplash10-000i-0103119000-4b5e4e4ae03705d631ae2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 20V, Negative-QTOFsplash10-08mi-3129435000-7ef92f93210f8df8475a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 40V, Negative-QTOFsplash10-08fr-5305900000-42478fe9d5bdc0bdf0112017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 10V, Positive-QTOFsplash10-004i-0059003000-9c180fba701ac4f9f8d02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 20V, Positive-QTOFsplash10-004i-0192001000-f8fe54920ab0bc8db7662021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 40V, Positive-QTOFsplash10-03gj-2972021000-e3164a7f5a989a54eca12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 10V, Negative-QTOFsplash10-000i-0002039000-70170f3746818011aebb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 20V, Negative-QTOFsplash10-01qa-2209041000-555a94c7e8e0f584c70d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 40V, Negative-QTOFsplash10-001a-1009103000-fb89a1d99af330babb582021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73551
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