PubChemLite - Quercetagetin 3'-methylether 7-glucoside (C22H22O13)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H22O13/c1-32-9-4-7(2-3-8(9)24)21-19(30)17(28)13-10(33-21)5-11(14(25)16(13)27)34-22-20(31)18(29)15(26)12(6-23)35-22/h2-5,12,15,18,20,22-27,29-31H,6H2,1H3

InChIKey

WJYMEDBNOOSKGW-UHFFFAOYSA-N

Compound name

3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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]+	495.11333	212.7
[M+Na]+	517.09527	223.1
[M+NH4]+	512.13987	213.3
[M+K]+	533.06921	223.4
[M-H]-	493.09877	215.0
[M+Na-2H]-	515.08072	210.7
[M]+	494.10550	214.3
[M]-	494.10660	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.11333

212.7

[M+Na]+

517.09527

223.1

[M+NH4]+

512.13987

213.3

[M+K]+

533.06921

223.4

[M-H]-

493.09877

215.0

[M+Na-2H]-

515.08072

210.7

[M]+

494.10550

214.3

[M]-

494.10660

214.3

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

Quercetagetin 3'-methylether 7-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe