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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-06-15 17:09:54 UTC
Update Date2021-09-14 14:59:39 UTC
HMDB IDHMDB0060586
Secondary Accession Numbers
  • HMDB60586
Metabolite Identification
Common NameN-Trifluoroacetyladriamycinol
DescriptionN-Trifluoroacetyladriamycinol, also known as AD 92 or AD-P2, 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-Trifluoroacetyladriamycinol is a very strong basic compound (based on its pKa). N-Trifluoroacetyladriamycinol is a metabolite of valrubicin. Valrubicin (N-trifluoroacetyladriamycin-14-valerate, trade name Valstar) is a chemotherapy drug used to treat bladder cancer.
Structure
Data?1563866079
Synonyms
ValueSource
AD 92HMDB
AD-P2HMDB
Chemical FormulaC29H30F3NO12
Average Molecular Weight641.5432
Monoisotopic Molecular Weight641.172010044
IUPAC NameN-(6-{[3-(1,2-dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroethanimidic acid
Traditional NameN-(6-{[3-(1,2-dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroethanimidic acid
CAS Registry NumberNot Available
SMILES
COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(N=C(O)C(F)(F)F)C(O)C(C)O4)C3=C1O)C(O)CO)C2=O
InChI Identifier
InChI=1S/C29H30F3NO12/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)
InChI KeyTWMWXCYMYAQOTO-UHFFFAOYSA-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
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Tetralin
  • Anisole
  • Aryl ketone
  • Alkyl aryl ether
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Vinylogous acid
  • Tertiary alcohol
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Ketone
  • Organoheterocyclic compound
  • Acetal
  • Carboxylic acid derivative
  • Ether
  • Oxacycle
  • Polyol
  • Organofluoride
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organohalogen compound
  • Hydrocarbon derivative
  • 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 Solubility0.38 g/LALOGPS
logP1.46ALOGPS
logP0.015ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-12ChemAxon
pKa (Strongest Basic)9.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area215.8 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity146.34 m³·mol⁻¹ChemAxon
Polarizability60.6 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+H]+229.76930932474
DeepCCS[M-H]-227.92230932474
DeepCCS[M-2H]-261.16130932474
DeepCCS[M+Na]+235.4630932474
AllCCS[M+H]+235.132859911
AllCCS[M+H-H2O]+234.132859911
AllCCS[M+NH4]+236.032859911
AllCCS[M+Na]+236.232859911
AllCCS[M-H]-236.132859911
AllCCS[M+Na-2H]-238.532859911
AllCCS[M+HCOO]-241.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-TrifluoroacetyladriamycinolCOC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(N=C(O)C(F)(F)F)C(O)C(C)O4)C3=C1O)C(O)CO)C2=O5017.9Standard polar33892256
N-TrifluoroacetyladriamycinolCOC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(N=C(O)C(F)(F)F)C(O)C(C)O4)C3=C1O)C(O)CO)C2=O3846.1Standard non polar33892256
N-TrifluoroacetyladriamycinolCOC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(N=C(O)C(F)(F)F)C(O)C(C)O4)C3=C1O)C(O)CO)C2=O4665.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Trifluoroacetyladriamycinol,1TMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4452.7Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,1TMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4391.7Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,1TMS,isomer #3COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4440.4Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,1TMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4455.4Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,1TMS,isomer #5COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4441.3Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,1TMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4345.7Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,1TMS,isomer #7COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4347.9Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4368.9Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #10COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4303.3Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #11COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4338.4Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #12COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4364.4Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #13COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4267.2Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #14COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4259.2Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #15COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4379.9Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #16COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4391.8Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #17COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4301.2Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #18COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4304.9Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #19COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4281.5Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4323.5Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #20COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4290.3Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #21COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4244.6Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #3COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4291.9Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4299.7Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #5COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4372.1Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4401.8Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #7COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4316.2Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #8COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4279.2Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #9COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4286.0Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4251.7Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #10COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4201.3Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #11COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4199.8Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #12COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4257.2Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #13COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4203.3Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #14COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4262.3Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #15COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4318.4Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #16COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4224.1Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #17COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4224.5Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #18COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4229.8Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #19COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4281.3Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4227.2Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #20COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4197.0Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #21COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4172.4Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #22COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4228.8Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #23COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4171.4Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #24COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4231.5Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #25COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4243.5Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #26COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4195.5Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #27COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4195.1Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #28COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4307.9Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #29COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4146.7Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #3COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4229.1Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #30COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4207.0Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #31COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4211.5Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #32COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4247.6Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #33COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4254.4Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #34COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O4206.5Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #35COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4194.6Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4288.9Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #5COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4325.6Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4234.4Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #7COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4231.1Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #8COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4234.3Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #9COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2=O4287.2Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,1TBDMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4625.5Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,1TBDMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4562.3Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,1TBDMS,isomer #3COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4645.6Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,1TBDMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2=O4651.8Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,1TBDMS,isomer #5COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4618.0Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,1TBDMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4534.5Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,1TBDMS,isomer #7COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4531.7Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #1COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4711.3Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #10COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4689.1Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #11COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2=O4702.9Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #12COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4730.1Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #13COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4652.9Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #14COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4656.0Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #15COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2=O4782.7Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #16COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2=O4751.7Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #17COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2=O4655.7Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #18COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2=O4668.9Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #19COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4626.6Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #2COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4670.1Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #20COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4636.9Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #21COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4607.7Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #3COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4633.2Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #4COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4647.8Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #5COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4745.3Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #6COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4752.9Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #7COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4665.8Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #8COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4641.0Semi standard non polar33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #9COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O4644.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-7312094000-1d3393fe8736a36fb6302017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol 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-Trifluoroacetyladriamycinol 10V, Positive-QTOFsplash10-00r7-1006249000-d94f7c5e86e7cddf709a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 20V, Positive-QTOFsplash10-00kb-0249402000-e1026e5418bc81ed41e12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 40V, Positive-QTOFsplash10-05tb-7519220000-e4a7bae64d4bff5b80ee2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 10V, Negative-QTOFsplash10-0006-1102119000-eed7438104400f5460082017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 20V, Negative-QTOFsplash10-014j-6129644000-4d97b2e9e66b0b00c1f42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 40V, Negative-QTOFsplash10-02t9-2305900000-83d203e824c4b0fd9de72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 10V, Positive-QTOFsplash10-0032-0039002000-d1d4ad600d2735ff2ffb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 20V, Positive-QTOFsplash10-0059-0198003000-af4fc71b07978656de522021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 40V, Positive-QTOFsplash10-01u1-0962121000-b786e06c98399f4c1b832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 10V, Negative-QTOFsplash10-0006-0001029000-e2a978135b57c3eb0e3e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 20V, Negative-QTOFsplash10-02ud-1109010000-ea5a5ca53aeeb2c3a6372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 40V, Negative-QTOFsplash10-0019-1009112000-764078a5e4face98668a2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
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 Compound99923
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