Metabolite N-trifluoroacetyladriamycin

Name

N-trifluoroacetyladriamycin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

ITA96UBK4T

CAS number

Not Available

Weight

Average: 639.5273
Monoisotopic: 639.15635998

Chemical Formula

C₂₉H₂₈F₃NO₁₂

InChI Key

RQIOYWADAKTIJC-XUKKXQNXSA-N

InChI

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

IUPAC Name

2,2,2-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

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

Reactions

Valrubicin

N-trifluoroacetyladriamycin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0arr-8734095000-a7a52775659cf365e61b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004l-0053009000-fec0c42b001017e4e53e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001a-0008129000-738aaeec64b3764a1832
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004l-0154049000-dc325bb27e667f3eb36a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01qm-1219123000-12439373ac0e547e38dd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006y-0650094000-3d1aff25faa019b35bbe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01p6-2159075000-786d03d48a69117e3dac

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	241.9002719	predicted	DarkChem Lite v0.1.0
[M-H]-	227.48616	predicted	DeepCCS 1.0 (2019)
[M+H]+	237.8346719	predicted	DarkChem Lite v0.1.0
[M+H]+	229.55107	predicted	DeepCCS 1.0 (2019)
[M+Na]+	237.6933719	predicted	DarkChem Lite v0.1.0
[M+Na]+	235.4329	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061164
ChemSpider: 66234
ZINC: ZINC000095618916

Predicted Properties

Property	Value	Source
Water Solubility	0.393 mg/mL	ALOGPS
logP	2.1	ALOGPS
logP	2.46	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.86	Chemaxon
pKa (Strongest Basic)	-3.3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	209.15 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	145.05 m³·mol^-1	Chemaxon
Polarizability	59.17 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-trifluoroacetyladriamycin

Structure for N-trifluoroacetyladriamycin

Collision Cross Sections (CCS)