CID 10733103

5,6,7,3',4'-pentahydroxyisoflavone

Structural Information

Molecular Formula

C₁₅H₁₀O₇

SMILES

C1=CC(=C(C=C1C2=COC3=C(C2=O)C(=C(C(=C3)O)O)O)O)O

InChI

InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)7-5-22-11-4-10(18)14(20)15(21)12(11)13(7)19/h1-5,16-18,20-21H

InChIKey

BIDDAFIPYBBDES-UHFFFAOYSA-N

Compound name

3-(3,4-dihydroxyphenyl)-5,6,7-trihydroxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 50
Patents: 302.04266 Da
Monoisotopic Mass: 2.0
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]+	303.049936	163.0
[M+Na]+	325.031878	174.0
[M-H]-	301.035384	166.9
[M+NH4]+	320.076483	175.0
[M+K]+	341.005818	170.8
[M+H-H2O]+	285.039920	156.2
[M+HCOO]-	347.040861	179.5
[M+CH3COO]-	361.056511	195.5
[M+Na-2H]-	323.017326	167.5
[M]+	302.04211142	165.2
[M]-	302.04320858	165.2

Literature stripe

literature stripe

Patent stripe

patents stripe