Metabolite 7-Hydroxy-R-phenprocoumon

Name

7-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

HBAPGROFUGJSGR-CYBMUJFWSA-N

InChI

InChI=1S/C18H16O4/c1-2-13(11-6-4-3-5-7-11)16-17(20)14-9-8-12(19)10-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3/t13-/m1/s1

IUPAC Name

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-014i-2390000000-cc07a8409e965b68db3c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0290000000-f57ba4b75eee3f830f12
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0490000000-b978de62fbfbd94971a7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-3490000000-fa1e424de0ce30582c98
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00mk-0690000000-c1db2589c5e9751f99d8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ko-5940000000-0e8eaa8286b2caac782a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-9310000000-4be10acb082c603e698e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.0246185	predicted	DarkChem Lite v0.1.0
[M-H]-	170.90517	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.8230185	predicted	DarkChem Lite v0.1.0
[M+H]+	173.26317	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.6665185	predicted	DarkChem Lite v0.1.0
[M+Na]+	180.21194	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties