PubChemLite - 5-hydroxy-7-(beta-d-glucopyranuronosyloxy)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4h-1-benzopyran-4-one (C23H22O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O

InChI

InChI=1S/C23H22O13/c1-32-14-3-8(4-15(33-2)17(14)26)12-7-11(25)16-10(24)5-9(6-13(16)35-12)34-23-20(29)18(27)19(28)21(36-23)22(30)31/h3-7,18-21,23-24,26-29H,1-2H3,(H,30,31)

InChIKey

HJWFFBNADKDQPV-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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]+	507.11333	211.8
[M+Na]+	529.09527	217.6
[M-H]-	505.09877	217.3
[M+NH4]+	524.13987	212.3
[M+K]+	545.06921	220.5
[M+H-H2O]+	489.10331	201.8
[M+HCOO]-	551.10425	219.4
[M+CH3COO]-	565.11990	238.5
[M+Na-2H]-	527.08072	209.9
[M]+	506.10550	217.9
[M]-	506.10660	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.11333

211.8

[M+Na]+

529.09527

217.6

[M-H]-

505.09877

217.3

[M+NH4]+

524.13987

212.3

[M+K]+

545.06921

220.5

[M+H-H2O]+

489.10331

201.8

[M+HCOO]-

551.10425

219.4

[M+CH3COO]-

565.11990

238.5

[M+Na-2H]-

527.08072

209.9

[M]+

506.10550

217.9

[M]-

506.10660

217.9

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

5-hydroxy-7-(beta-d-glucopyranuronosyloxy)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4h-1-benzopyran-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe