PubChemLite - Gallic acid 3-o-(6-galloylglucoside) (C20H20O14)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O

InChI

InChI=1S/C20H20O14/c21-8-2-7(3-9(22)13(8)24)19(31)32-5-12-15(26)16(27)17(28)20(34-12)33-11-4-6(18(29)30)1-10(23)14(11)25/h1-4,12,15-17,20-28H,5H2,(H,29,30)

InChIKey

NRQUZRZEYPSZEY-UHFFFAOYSA-N

Compound name

3,4-dihydroxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid

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]+	485.09258	205.0
[M+Na]+	507.07452	211.1
[M+NH4]+	502.11912	203.3
[M+K]+	523.04846	212.3
[M-H]-	483.07802	202.8
[M+Na-2H]-	505.05997	226.1
[M]+	484.08475	204.3
[M]-	484.08585	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.09258

205.0

[M+Na]+

507.07452

211.1

[M+NH4]+

502.11912

203.3

[M+K]+

523.04846

212.3

[M-H]-

483.07802

202.8

[M+Na-2H]-

505.05997

226.1

[M]+

484.08475

204.3

[M]-

484.08585

204.3

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

Gallic acid 3-o-(6-galloylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe