CID 44257324

2'-methoxybiochanin a

Structural Information

Molecular Formula

C₁₇H₁₄O₆

SMILES

COC1=CC(=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)OC

InChI

InChI=1S/C17H14O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-8,18-19H,1-2H3

InChIKey

PBUHDEMRGWYORH-UHFFFAOYSA-N

Compound name

3-(2,4-dimethoxyphenyl)-5,7-dihydroxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 314.07904 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	315.08632	167.8
[M+Na]+	337.06826	178.7
[M-H]-	313.07176	175.1
[M+NH4]+	332.11286	181.3
[M+K]+	353.04220	176.6
[M+H-H2O]+	297.07630	160.0
[M+HCOO]-	359.07724	188.1
[M+CH3COO]-	373.09289	203.6
[M+Na-2H]-	335.05371	173.2
[M]+	314.07849	174.0
[M]-	314.07959	174.0

Literature stripe

literature stripe

Patent stripe

patents stripe