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]+	485.092576	207.9
[M+Na]+	507.074518	211.8
[M-H]-	483.078024	204.6
[M+NH4]+	502.119123	209.2
[M+K]+	523.048458	206.8
[M+H-H2O]+	467.082560	192.7
[M+HCOO]-	529.083501	211.7
[M+CH3COO]-	543.099151	227.9
[M+Na-2H]-	505.059966	229.6
[M]+	484.08475142	216.3
[M]-	484.08584858	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.092576

207.9

[M+Na]+

507.074518

211.8

[M-H]-

483.078024

204.6

[M+NH4]+

502.119123

209.2

[M+K]+

523.048458

206.8

[M+H-H2O]+

467.082560

192.7

[M+HCOO]-

529.083501

211.7

[M+CH3COO]-

543.099151

227.9

[M+Na-2H]-

505.059966

229.6

[M]+

484.08475142

216.3

[M]-

484.08584858

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 3-o-(6-galloylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe