Metabolite R-Warfarin-R-Alcohol

Name

R-Warfarin-R-Alcohol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 324.332
Monoisotopic: 324.099773615

Chemical Formula

C₁₉H₁₆O₅

InChI Key

BPZSPAZBZFZZBN-WBVHZDCISA-N

InChI

InChI=1S/C19H16O5/c1-11(20)17(21)15(12-7-3-2-4-8-12)16-18(22)13-9-5-6-10-14(13)24-19(16)23/h2-10,15,17,21-22H,1H3/t15-,17+/m1/s1

IUPAC Name

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

SMILES

[H][C@](O)(C(C)=O)[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	splash10-0a6s-1339000000-7baf673a66739ea3a71c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0229-0079000000-2511ff54994495b149c6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0w29-2192000000-dbd56257979f835c61ca
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2389000000-dc0560be078a432ec57e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fu-5940000000-7ee4e57fa1792a7cc169
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gdj-2980000000-c19a92cdda3e74e5d4a9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.95157	predicted	DeepCCS 1.0 (2019)
[M-H]-	171.95157	predicted	DeepCCS 1.0 (2019)
[M-H]-	171.95157	predicted	DeepCCS 1.0 (2019)
[M-H]-	171.95157	predicted	DeepCCS 1.0 (2019)
[M-H]-	171.95157	predicted	DeepCCS 1.0 (2019)
[M-H]-	171.95157	predicted	DeepCCS 1.0 (2019)
[M-H]-	171.95157	predicted	DeepCCS 1.0 (2019)
[M-H]-	171.95157	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.34715	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.34715	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.34715	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.34715	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.34715	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.34715	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.34715	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.34715	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.40395	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.40395	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.40395	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.40395	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.40395	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.40395	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.40395	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.40395	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties