PubChemLite - Epigallocatechin 3-o-vanillate (C23H20O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C(=C4)O)O)O)O)O)O

InChI

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

InChIKey

ZQUCIEABYDEGHK-IFMALSPDSA-N

Compound name

[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3-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	203.0
[M+Na]+	479.09487	209.1
[M-H]-	455.09837	207.6
[M+NH4]+	474.13947	207.0
[M+K]+	495.06881	208.2
[M+H-H2O]+	439.10291	193.6
[M+HCOO]-	501.10385	212.6
[M+CH3COO]-	515.11950	225.9
[M+Na-2H]-	477.08032	201.8
[M]+	456.10510	205.2
[M]-	456.10620	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.11293

203.0

[M+Na]+

479.09487

209.1

[M-H]-

455.09837

207.6

[M+NH4]+

474.13947

207.0

[M+K]+

495.06881

208.2

[M+H-H2O]+

439.10291

193.6

[M+HCOO]-

501.10385

212.6

[M+CH3COO]-

515.11950

225.9

[M+Na-2H]-

477.08032

201.8

[M]+

456.10510

205.2

[M]-

456.10620

205.2

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

Epigallocatechin 3-o-vanillate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe