PubChemLite - Acacetin 7-o-glucuronide (C22H20O11)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

InChI

InChI=1S/C22H20O11/c1-30-10-4-2-9(3-5-10)14-8-13(24)16-12(23)6-11(7-15(16)32-14)31-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1

InChIKey

ZWVNKIJIVBIMSW-SXFAUFNYSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(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]+	461.10784	202.1
[M+Na]+	483.08978	208.3
[M-H]-	459.09328	208.6
[M+NH4]+	478.13438	205.0
[M+K]+	499.06372	209.4
[M+H-H2O]+	443.09782	192.4
[M+HCOO]-	505.09876	211.6
[M+CH3COO]-	519.11441	228.6
[M+Na-2H]-	481.07523	201.8
[M]+	460.10001	205.8
[M]-	460.10111	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.10784

202.1

[M+Na]+

483.08978

208.3

[M-H]-

459.09328

208.6

[M+NH4]+

478.13438

205.0

[M+K]+

499.06372

209.4

[M+H-H2O]+

443.09782

192.4

[M+HCOO]-

505.09876

211.6

[M+CH3COO]-

519.11441

228.6

[M+Na-2H]-

481.07523

201.8

[M]+

460.10001

205.8

[M]-

460.10111

205.8

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

Acacetin 7-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe