PubChemLite - Epigallocatechin 3-o-p-coumarate (C24H20O9)

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)/C=C/C4=CC=C(C=C4)O

InChI

InChI=1S/C24H20O9/c25-14-4-1-12(2-5-14)3-6-22(30)32-21-11-16-17(27)9-15(26)10-20(16)33-24(21)13-7-18(28)23(31)19(29)8-13/h1-10,21,24-29,31H,11H2/b6-3+/t21-,24-/m1/s1

InChIKey

HKPGWUPXXPIOAN-XMTAIGAMSA-N

Compound name

[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

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]+	453.11800	204.0
[M+Na]+	475.09994	209.6
[M-H]-	451.10344	208.1
[M+NH4]+	470.14454	208.0
[M+K]+	491.07388	206.7
[M+H-H2O]+	435.10798	194.7
[M+HCOO]-	497.10892	213.4
[M+CH3COO]-	511.12457	223.5
[M+Na-2H]-	473.08539	202.7
[M]+	452.11017	203.8
[M]-	452.11127	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.11800

204.0

[M+Na]+

475.09994

209.6

[M-H]-

451.10344

208.1

[M+NH4]+

470.14454

208.0

[M+K]+

491.07388

206.7

[M+H-H2O]+

435.10798

194.7

[M+HCOO]-

497.10892

213.4

[M+CH3COO]-

511.12457

223.5

[M+Na-2H]-

473.08539

202.7

[M]+

452.11017

203.8

[M]-

452.11127

203.8

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

Epigallocatechin 3-o-p-coumarate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe