CID 5323573

3'-formylgenistein

Structural Information

Molecular Formula

C₁₆H₁₀O₆

SMILES

C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)C=O)O

InChI

InChI=1S/C16H10O6/c17-6-9-3-8(1-2-12(9)19)11-7-22-14-5-10(18)4-13(20)15(14)16(11)21/h1-7,18-20H

InChIKey

VADCBXVTZOWGFC-UHFFFAOYSA-N

Compound name

5-(5,7-dihydroxy-4-oxochromen-3-yl)-2-hydroxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 298.04773 Da
Monoisotopic Mass: 2.7
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]+	299.05501	162.4
[M+Na]+	321.03695	173.6
[M-H]-	297.04045	168.6
[M+NH4]+	316.08155	175.8
[M+K]+	337.01089	170.2
[M+H-H2O]+	281.04499	155.2
[M+HCOO]-	343.04593	181.7
[M+CH3COO]-	357.06158	197.9
[M+Na-2H]-	319.02240	167.9
[M]+	298.04718	165.8
[M]-	298.04828	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe