CID 10358251

7,3'-dihydroxy-5,4'-dimethoxy-4-phenylcoumarin

Structural Information

Molecular Formula

C₁₇H₁₄O₆

SMILES

COC1=C(C=C(C=C1)C2=CC(=O)OC3=C2C(=CC(=C3)O)OC)O

InChI

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

InChIKey

XPCAYUFAARQBKK-UHFFFAOYSA-N

Compound name

7-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 314.07904 Da
Monoisotopic Mass: 2.3
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]+	315.086316	167.8
[M+Na]+	337.068258	178.7
[M-H]-	313.071764	175.1
[M+NH4]+	332.112863	181.3
[M+K]+	353.042198	176.6
[M+H-H2O]+	297.076300	160.0
[M+HCOO]-	359.077241	188.1
[M+CH3COO]-	373.092891	203.6
[M+Na-2H]-	335.053706	173.2
[M]+	314.07849142	174.0
[M]-	314.07958858	174.0

Literature stripe

literature stripe

Patent stripe

patents stripe