PubChemLite - Epigallocatechin 3-o-caffeate (C24H20O10)

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)O

InChI

InChI=1S/C24H20O10/c25-13-8-16(27)14-10-21(33-22(31)4-2-11-1-3-15(26)17(28)5-11)24(34-20(14)9-13)12-6-18(29)23(32)19(30)7-12/h1-9,21,24-30,32H,10H2/b4-2+/t21-,24-/m1/s1

InChIKey

BNLVODKLELGOBT-WEDYXYFPSA-N

Compound name

[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dihydroxyphenyl)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]+	469.11293	207.0
[M+Na]+	491.09487	212.5
[M-H]-	467.09837	210.1
[M+NH4]+	486.13947	209.7
[M+K]+	507.06881	210.2
[M+H-H2O]+	451.10291	197.7
[M+HCOO]-	513.10385	214.9
[M+CH3COO]-	527.11950	226.1
[M+Na-2H]-	489.08032	204.8
[M]+	468.10510	207.0
[M]-	468.10620	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.11293

207.0

[M+Na]+

491.09487

212.5

[M-H]-

467.09837

210.1

[M+NH4]+

486.13947

209.7

[M+K]+

507.06881

210.2

[M+H-H2O]+

451.10291

197.7

[M+HCOO]-

513.10385

214.9

[M+CH3COO]-

527.11950

226.1

[M+Na-2H]-

489.08032

204.8

[M]+

468.10510

207.0

[M]-

468.10620

207.0

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

Epigallocatechin 3-o-caffeate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe