PubChemLite - 4'-o-methyl-(-)-epicatechin-3'-o-beta-glucuronide (C23H26O12)

Structural Information

Molecular Formula

SMILES

COCC1=C(C=C(C=C1)C2[C@H](CC3=C(C=C(C=C3O2)O)O)O)O[C@H]4C([C@H]([C@@H](C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C23H26O12/c1-32-8-10-3-2-9(20-14(26)7-12-13(25)5-11(24)6-16(12)33-20)4-15(10)34-23-19(29)17(27)18(28)21(35-23)22(30)31/h2-6,14,17-21,23-29H,7-8H2,1H3,(H,30,31)/t14-,17-,18-,19?,20?,21?,23+/m0/s1

InChIKey

FSEFRWXTJLHUBQ-QHZMYPFFSA-N

Compound name

(3S,4S,6S)-3,4,5-trihydroxy-6-[2-(methoxymethyl)-5-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-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]+	495.14971	211.6
[M+Na]+	517.13165	214.6
[M-H]-	493.13515	214.5
[M+NH4]+	512.17625	211.8
[M+K]+	533.10559	216.2
[M+H-H2O]+	477.13969	202.3
[M+HCOO]-	539.14063	214.7
[M+CH3COO]-	553.15628	234.0
[M+Na-2H]-	515.11710	208.1
[M]+	494.14188	212.3
[M]-	494.14298	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.14971

211.6

[M+Na]+

517.13165

214.6

[M-H]-

493.13515

214.5

[M+NH4]+

512.17625

211.8

[M+K]+

533.10559

216.2

[M+H-H2O]+

477.13969

202.3

[M+HCOO]-

539.14063

214.7

[M+CH3COO]-

553.15628

234.0

[M+Na-2H]-

515.11710

208.1

[M]+

494.14188

212.3

[M]-

494.14298

212.3

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

4'-o-methyl-(-)-epicatechin-3'-o-beta-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe