Metabolite S-Warfarin-S-Alcohol

Name

S-Warfarin-S-Alcohol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

98LBL83E6T

CAS number

Not Available

Weight

Average: 310.349
Monoisotopic: 310.12050906

Chemical Formula

C₁₉H₁₈O₄

InChI Key

ZUJMMGHIYSAEOU-WFASDCNBSA-N

InChI

InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15-/m0/s1

IUPAC Name

4-hydroxy-3-[(1S,3S)-3-hydroxy-1-phenylbutyl]-2H-chromen-2-one

SMILES

[H][C@@](C)(O)C[C@@]([H])(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-029x-5895000000-2fa0fc79b806ffd0f9d6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0149000000-4d1b62720ba969626edf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01qc-0982000000-4c64ae66ad376dad871d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-3492000000-9ac653de581ea4619876
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1920000000-dcbbaf992e9ffdec75a6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fb9-2900000000-83eb0340fbe6bb462d03

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.6291202	predicted	DarkChem Lite v0.1.0
[M-H]-	170.55421	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.0661202	predicted	DarkChem Lite v0.1.0
[M+H]+	172.94978	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.9042202	predicted	DarkChem Lite v0.1.0
[M+Na]+	179.2678	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties