(-)-epigallocatechin 3-glucuronide (C21H22O13)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H22O13/c22-7-3-9(23)8-5-13(33-21-17(29)15(27)16(28)19(34-21)20(30)31)18(32-12(8)4-7)6-1-10(24)14(26)11(25)2-6/h1-4,13,15-19,21-29H,5H2,(H,30,31)/t13-,15+,16+,17-,18-,19+,21-/m1/s1

InChIKey

ZTOAOZDTXSRHIB-BBGDWMAASA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-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]+	483.113326	211.7
[M+Na]+	505.095268	215.0
[M-H]-	481.098774	206.6
[M+NH4]+	500.139873	212.6
[M+K]+	521.069208	211.6
[M+H-H2O]+	465.103310	198.3
[M+HCOO]-	527.104251	215.1
[M+CH3COO]-	541.119901	230.2
[M+Na-2H]-	503.080716	233.6
[M]+	482.10550142	219.5
[M]-	482.10659858	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.113326

211.7

[M+Na]+

505.095268

215.0

[M-H]-

481.098774

206.6

[M+NH4]+

500.139873

212.6

[M+K]+

521.069208

211.6

[M+H-H2O]+

465.103310

198.3

[M+HCOO]-

527.104251

215.1

[M+CH3COO]-

541.119901

230.2

[M+Na-2H]-

503.080716

233.6

[M]+

482.10550142

219.5

[M]-

482.10659858

219.5

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

(-)-epigallocatechin 3-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe