PubChemLite - 4',4''-dimethylepigallocatechin gallate (C24H22O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)OC(=O)C4=CC(=C(C(=C4)O)OC)O)O

InChI

InChI=1S/C24H22O11/c1-32-22-15(27)3-10(4-16(22)28)21-20(9-13-14(26)7-12(25)8-19(13)34-21)35-24(31)11-5-17(29)23(33-2)18(30)6-11/h3-8,20-21,25-30H,9H2,1-2H3/t20-,21-/m1/s1

InChIKey

HFWSXNDMKGHKRD-NHCUHLMSSA-N

Compound name

[(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate

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]+	487.12348	209.9
[M+Na]+	509.10542	215.8
[M-H]-	485.10892	214.6
[M+NH4]+	504.15002	212.7
[M+K]+	525.07936	216.1
[M+H-H2O]+	469.11346	200.1
[M+HCOO]-	531.11440	219.2
[M+CH3COO]-	545.13005	232.9
[M+Na-2H]-	507.09087	207.8
[M]+	486.11565	214.2
[M]-	486.11675	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.12348

209.9

[M+Na]+

509.10542

215.8

[M-H]-

485.10892

214.6

[M+NH4]+

504.15002

212.7

[M+K]+

525.07936

216.1

[M+H-H2O]+

469.11346

200.1

[M+HCOO]-

531.11440

219.2

[M+CH3COO]-

545.13005

232.9

[M+Na-2H]-

507.09087

207.8

[M]+

486.11565

214.2

[M]-

486.11675

214.2

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

4',4''-dimethylepigallocatechin gallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe