PubChemLite - Diosmetin 7-o-beta-d-glucuronide (C22H20O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O

InChI

InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)

InChIKey

XCKMDTYMOHXUHG-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

Related CIDs

2D Structure

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]+	477.10278	206.5
[M+Na]+	499.08472	217.5
[M+NH4]+	494.12932	208.0
[M+K]+	515.05866	217.2
[M-H]-	475.08822	209.6
[M+Na-2H]-	497.07017	206.3
[M]+	476.09495	208.5
[M]-	476.09605	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.10278

206.5

[M+Na]+

499.08472

217.5

[M+NH4]+

494.12932

208.0

[M+K]+

515.05866

217.2

[M-H]-

475.08822

209.6

[M+Na-2H]-

497.07017

206.3

[M]+

476.09495

208.5

[M]-

476.09605

208.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Diosmetin 7-o-beta-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe