Metabolite (R)9-hydroxywarfarin

Name

(R)9-hydroxywarfarin

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

VWPOOGUJHILMTJ-LJQANCHMSA-N

InChI

InChI=1S/C19H16O5/c1-12(20)11-19(23,13-7-3-2-4-8-13)16-17(21)14-9-5-6-10-15(14)24-18(16)22/h2-10,21,23H,11H2,1H3/t19-/m1/s1

IUPAC Name

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

SMILES

CC(=O)C[C@@](O)(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	splash10-054t-0559000000-90a16d77506c69ddc8b0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0c00-0349000000-14c36dd8b22e91d66724
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05n1-0792000000-46f9660d77115c5569ab
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08mu-3296000000-f3e0eaa249df256fe4a6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00vl-9230000000-585ad0d3126dcb95f21e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-9830000000-619f2b13e4b4c411c4a6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.85905	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.21706	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.13841	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties