PubChemLite - Gallic acid 4-o-(6-galloylglucoside) (C20H20O14)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C(=O)O

InChI

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

InChIKey

YWUUUONTCOYVTR-UHFFFAOYSA-N

Compound name

3,5-dihydroxy-4-[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	207.9
[M+Na]+	507.07452	211.8
[M-H]-	483.07802	204.6
[M+NH4]+	502.11912	209.2
[M+K]+	523.04846	206.8
[M+H-H2O]+	467.08256	192.7
[M+HCOO]-	529.08350	211.7
[M+CH3COO]-	543.09915	227.9
[M+Na-2H]-	505.05997	229.6
[M]+	484.08475	216.3
[M]-	484.08585	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.09258

207.9

[M+Na]+

507.07452

211.8

[M-H]-

483.07802

204.6

[M+NH4]+

502.11912

209.2

[M+K]+

523.04846

206.8

[M+H-H2O]+

467.08256

192.7

[M+HCOO]-

529.08350

211.7

[M+CH3COO]-

543.09915

227.9

[M+Na-2H]-

505.05997

229.6

[M]+

484.08475

216.3

[M]-

484.08585

216.3

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

Gallic acid 4-o-(6-galloylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe