PubChemLite - Epigallocatechin 7-o-gallate (C22H18O11)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H](OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C(=C4)O)O)O)O

InChI

InChI=1S/C22H18O11/c23-12-5-10(32-22(31)9-3-15(26)20(30)16(27)4-9)6-18-11(12)7-17(28)21(33-18)8-1-13(24)19(29)14(25)2-8/h1-6,17,21,23-30H,7H2/t17-,21-/m1/s1

InChIKey

YKMHMATZTMIDNU-DYESRHJHSA-N

Compound name

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

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]+	459.09218	202.2
[M+Na]+	481.07412	208.1
[M-H]-	457.07762	204.6
[M+NH4]+	476.11872	204.7
[M+K]+	497.04806	207.4
[M+H-H2O]+	441.08216	193.2
[M+HCOO]-	503.08310	209.1
[M+CH3COO]-	517.09875	224.3
[M+Na-2H]-	479.05957	200.2
[M]+	458.08435	202.6
[M]-	458.08545	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.09218

202.2

[M+Na]+

481.07412

208.1

[M-H]-

457.07762

204.6

[M+NH4]+

476.11872

204.7

[M+K]+

497.04806

207.4

[M+H-H2O]+

441.08216

193.2

[M+HCOO]-

503.08310

209.1

[M+CH3COO]-

517.09875

224.3

[M+Na-2H]-

479.05957

200.2

[M]+

458.08435

202.6

[M]-

458.08545

202.6

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

Epigallocatechin 7-o-gallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe