PubChemLite - Epicatechin 3-o-(4-o-methylgallate) (C23H20O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C23H20O10/c1-31-22-17(28)5-11(6-18(22)29)23(30)33-20-9-13-15(26)7-12(24)8-19(13)32-21(20)10-2-3-14(25)16(27)4-10/h2-8,20-21,24-29H,9H2,1H3/t20-,21-/m1/s1

InChIKey

BXDRTHBTGNNTEW-NHCUHLMSSA-N

Compound name

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

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]+	457.11293	205.5
[M+Na]+	479.09487	217.6
[M+NH4]+	474.13947	208.4
[M+K]+	495.06881	215.2
[M-H]-	455.09837	208.6
[M+Na-2H]-	477.08032	207.5
[M]+	456.10510	207.8
[M]-	456.10620	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.11293

205.5

[M+Na]+

479.09487

217.6

[M+NH4]+

474.13947

208.4

[M+K]+

495.06881

215.2

[M-H]-

455.09837

208.6

[M+Na-2H]-

477.08032

207.5

[M]+

456.10510

207.8

[M]-

456.10620

207.8

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

Epicatechin 3-o-(4-o-methylgallate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe