Metabolite 8-Hydroxy-R-phenprocoumon

Name

8-Hydroxy-R-phenprocoumon

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 296.3172
Monoisotopic: 296.104859

Chemical Formula

C₁₈H₁₆O₄

InChI Key

DKNXIPNBVAVYAP-GFCCVEGCSA-N

InChI

InChI=1S/C18H16O4/c1-2-12(11-7-4-3-5-8-11)15-16(20)13-9-6-10-14(19)17(13)22-18(15)21/h3-10,12,19-20H,2H2,1H3/t12-/m1/s1

IUPAC Name

4,8-dihydroxy-3-[(1R)-1-phenylpropyl]-2H-chromen-2-one

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-014i-2390000000-09aee55140c1bb1bc5aa
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-2290000000-689625bfaaf03bb8dbf4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0390000000-55ea1f8c9291cc48faec
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ke-4390000000-21b4feb1dc3212e05ca9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00mk-0490000000-318f850ea82768a4caf0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ko-5930000000-4a43cae95ae26862f010
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-029m-9650000000-79547821bbb18aff1c92

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	180.6302185	predicted	DarkChem Lite v0.1.0
[M-H]-	169.8255	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.4827185	predicted	DarkChem Lite v0.1.0
[M+H]+	172.18349	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.5762185	predicted	DarkChem Lite v0.1.0
[M+Na]+	178.89299	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties