Metabolite R-7-Hydroxywarfarin

Name

R-7-Hydroxywarfarin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

U8GT4FIF2T

CAS number

Not Available

Weight

Average: 324.332
Monoisotopic: 324.099773615

Chemical Formula

C₁₉H₁₆O₅

InChI Key

SKFYEJMLNMTTJA-OAHLLOKOSA-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/h2-8,10,15,21-22H,9H2,1H3/t15-/m1/s1

IUPAC Name

4,7-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=C(O)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1109000000-2c11ecf463d060d2ac54
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-2905000000-0d8b5335263c23184a94
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-9374000000-a0a73794e4a83df41836
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0549000000-e1d6b4245bffb67ce7b0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-7950000000-76b9c3758e0a950520fc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-1790000000-5eaa93ac24bbd88eefa5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.2625046	predicted	DarkChem Lite v0.1.0
[M-H]-	174.42342	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.9755046	predicted	DarkChem Lite v0.1.0
[M+H]+	176.7814	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.0543046	predicted	DarkChem Lite v0.1.0
[M+Na]+	183.45082	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties