PubChemLite - Catechin 5-o-gallate (C22H18O10)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](OC2=C1C(=CC(=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O

InChI

InChI=1S/C22H18O10/c23-11-6-18-12(8-17(28)21(31-18)9-1-2-13(24)14(25)3-9)19(7-11)32-22(30)10-4-15(26)20(29)16(27)5-10/h1-7,17,21,23-29H,8H2/t17-,21+/m0/s1

InChIKey

LVJJFMLUMNSUFN-LAUBAEHRSA-N

Compound name

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

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]+	443.09728	199.0
[M+Na]+	465.07922	205.1
[M-H]-	441.08272	202.5
[M+NH4]+	460.12382	202.9
[M+K]+	481.05316	203.7
[M+H-H2O]+	425.08726	190.1
[M+HCOO]-	487.08820	207.5
[M+CH3COO]-	501.10385	221.5
[M+Na-2H]-	463.06467	197.8
[M]+	442.08945	199.2
[M]-	442.09055	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.09728

199.0

[M+Na]+

465.07922

205.1

[M-H]-

441.08272

202.5

[M+NH4]+

460.12382

202.9

[M+K]+

481.05316

203.7

[M+H-H2O]+

425.08726

190.1

[M+HCOO]-

487.08820

207.5

[M+CH3COO]-

501.10385

221.5

[M+Na-2H]-

463.06467

197.8

[M]+

442.08945

199.2

[M]-

442.09055

199.2

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

Catechin 5-o-gallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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