Metabolite S-7-Hydroxywarfarin

Name

S-7-Hydroxywarfarin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

790295572A

CAS number

Not Available

Weight

Average: 324.3273
Monoisotopic: 324.099773622

Chemical Formula

C₁₉H₁₆O₅

InChI Key

BQSUFDMOXLLKQK-HNNXBMFYSA-N

InChI

InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,21,23H,9H2,1H3/t15-/m0/s1

IUPAC Name

2,7-dihydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-4H-chromen-4-one

SMILES

[H][C@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)OC2=CC(O)=CC=C2C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-7393000000-0afdb9abcd35b089b784
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-2905000000-2f7cc2f649e51e708b9f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1119000000-7252e7395a1196617d75
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0349000000-657925c6b28f7b4e3a84
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-054o-9265000000-957effcbc84f09536955
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ldr-0491000000-e2aed42d73435132f09f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ug3-4910000000-ba563da007d52c818f0c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	169.12463	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.48262	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.19072	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties