PubChemLite - Epigallocatechin 3-o-(4-hydroxybenzoate) (C22H18O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H18O9/c23-12-3-1-10(2-4-12)22(29)31-19-9-14-15(25)7-13(24)8-18(14)30-21(19)11-5-16(26)20(28)17(27)6-11/h1-8,19,21,23-28H,9H2/t19-,21-/m1/s1

InChIKey

KRGDXHCBNLBSJP-TZIWHRDSSA-N

Compound name

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

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]+	427.10238	195.9
[M+Na]+	449.08432	202.1
[M-H]-	425.08782	200.4
[M+NH4]+	444.12892	201.0
[M+K]+	465.05826	200.1
[M+H-H2O]+	409.09236	186.9
[M+HCOO]-	471.09330	205.9
[M+CH3COO]-	485.10895	218.9
[M+Na-2H]-	447.06977	195.6
[M]+	426.09455	195.9
[M]-	426.09565	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.10238

195.9

[M+Na]+

449.08432

202.1

[M-H]-

425.08782

200.4

[M+NH4]+

444.12892

201.0

[M+K]+

465.05826

200.1

[M+H-H2O]+

409.09236

186.9

[M+HCOO]-

471.09330

205.9

[M+CH3COO]-

485.10895

218.9

[M+Na-2H]-

447.06977

195.6

[M]+

426.09455

195.9

[M]-

426.09565

195.9

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

Epigallocatechin 3-o-(4-hydroxybenzoate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe