Metabolite N-trifluoroacetyladriamycinol

Name

N-trifluoroacetyladriamycinol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

LJW91E124V

CAS number

Not Available

Weight

Average: 641.5432
Monoisotopic: 641.172010044

Chemical Formula

C₂₉H₃₀F₃NO₁₂

InChI Key

TWMWXCYMYAQOTO-UHFFFAOYSA-N

InChI

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)

IUPAC Name

N-(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

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

Reactions

Valrubicin

N-trifluoroacetyladriamycinol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-7312094000-1d3393fe8736a36fb630
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05cu-0024009000-1f9f3dcebb895298246d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-054o-0042009000-76e7b2d5ca883e5badec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-0006209000-f5c5025fd4446e24a666
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0007-0970165000-df54e48b35e3231760af
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-1329035000-eb4a65d613692c47155c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03ed-1016094000-4d4abeef8ac6a9a635ca

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	253.6324623	predicted	DarkChem Lite v0.1.0
[M-H]-	227.9218	predicted	DeepCCS 1.0 (2019)
[M+H]+	253.7036623	predicted	DarkChem Lite v0.1.0
[M+H]+	229.76881	predicted	DeepCCS 1.0 (2019)
[M+Na]+	252.9777623	predicted	DarkChem Lite v0.1.0
[M+Na]+	235.45952	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060586
ChemSpider: 90280
ChEBI: 184918

Predicted Properties

Property	Value	Source
Water Solubility	0.382 mg/mL	ALOGPS
logP	1.46	ALOGPS
logP	0.015	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-14	Chemaxon
pKa (Strongest Basic)	9.52	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	215.8 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	146.34 m³·mol^-1	Chemaxon
Polarizability	60.6 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite N-trifluoroacetyladriamycinol

Structure for N-trifluoroacetyladriamycinol

Collision Cross Sections (CCS)