Metabolite R-6-Hydroxywarfarin

Name

R-6-Hydroxywarfarin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

3H8AEG6204

CAS number

Not Available

Weight

Average: 324.332
Monoisotopic: 324.099773615

Chemical Formula

C₁₉H₁₆O₅

InChI Key

IQWPEJBUOJQPDE-CQSZACIVSA-N

InChI

InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3/t14-/m1/s1

IUPAC Name

4,6-dihydroxy-3-[(1R)-3-oxo-1-phenylbutyl]-2H-chromen-2-one

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-2906000000-ee70c9e372c322a62bf9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-87baac97c67886b28fb4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0339000000-1742b491f4ffd289d379
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fu-7259000000-e5a9b690ee831f3f0603
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f79-2890000000-53acae86f45561a4f1b4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fbl-4950000000-0073a375fca1e0ce19cb

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.9801046	predicted	DarkChem Lite v0.1.0
[M-H]-	174.66267	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.4478046	predicted	DarkChem Lite v0.1.0
[M+H]+	177.02069	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.8114046	predicted	DarkChem Lite v0.1.0
[M+Na]+	183.7008	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties