Metabolite (E)-dehydrowarfarin

Name

(E)-dehydrowarfarin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

370456X8MG

CAS number

Not Available

Weight

Average: 306.3121
Monoisotopic: 306.089208936

Chemical Formula

C₁₉H₁₄O₄

InChI Key

SWIPQYPHTPMNLK-RVDMUPIBSA-N

InChI

InChI=1S/C19H14O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-11,21H,1H3/b15-11+

IUPAC Name

4-hydroxy-3-(3-oxo-1-phenylbut-1-en-1-yl)-2H-chromen-2-one

SMILES

CC(=O)\C=C(/C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03dl-1290000000-222fc87ce597a97e8975
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-c132cefbade08ee4a2df
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0029000000-5194203a828b51c3a500
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0079000000-816bf248b4bd078265a0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0btc-6259000000-f092b4a8041dfaaeaaae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ufr-1930000000-6d08e7af8b4effc97d6c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0j4u-1930000000-495a1e47d364d7291ed4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.496921	predicted	DarkChem Lite v0.1.0
[M-H]-	164.30864	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.342121	predicted	DarkChem Lite v0.1.0
[M+H]+	166.66681	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.671921	predicted	DarkChem Lite v0.1.0
[M+Na]+	173.26454	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties