Gallocatechin 3'-o-gallate (C22H18O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H18O11/c23-10-5-12(24)11-7-16(28)21(32-17(11)6-10)8-1-15(27)20(30)18(4-8)33-22(31)9-2-13(25)19(29)14(26)3-9/h1-6,16,21,23-30H,7H2/t16-,21+/m0/s1

InChIKey

CCCILYAHJRZUQN-HRAATJIYSA-N

Compound name

[2,3-dihydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] 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]+	459.092176	202.2
[M+Na]+	481.074118	208.1
[M-H]-	457.077624	204.6
[M+NH4]+	476.118723	204.7
[M+K]+	497.048058	207.4
[M+H-H2O]+	441.082160	193.2
[M+HCOO]-	503.083101	209.1
[M+CH3COO]-	517.098751	224.3
[M+Na-2H]-	479.059566	200.2
[M]+	458.08435142	202.6
[M]-	458.08544858	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.092176

202.2

[M+Na]+

481.074118

208.1

[M-H]-

457.077624

204.6

[M+NH4]+

476.118723

204.7

[M+K]+

497.048058

207.4

[M+H-H2O]+

441.082160

193.2

[M+HCOO]-

503.083101

209.1

[M+CH3COO]-

517.098751

224.3

[M+Na-2H]-

479.059566

200.2

[M]+

458.08435142

202.6

[M]-

458.08544858

202.6

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

Gallocatechin 3'-o-gallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe