PubChemLite - 3,4-di-o-galloylquinic acid (C21H20O14)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O

InChI

InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17-,21+/m1/s1

InChIKey

SKUCQDOSGKINGP-YQMRLJPGSA-N

Compound name

(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic 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]+	497.09258	202.1
[M+Na]+	519.07452	204.5
[M-H]-	495.07802	197.9
[M+NH4]+	514.11912	201.4
[M+K]+	535.04846	206.7
[M+H-H2O]+	479.08256	195.0
[M+HCOO]-	541.08350	204.1
[M+CH3COO]-	555.09915	227.9
[M+Na-2H]-	517.05997	222.0
[M]+	496.08475	210.0
[M]-	496.08585	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.09258

202.1

[M+Na]+

519.07452

204.5

[M-H]-

495.07802

197.9

[M+NH4]+

514.11912

201.4

[M+K]+

535.04846

206.7

[M+H-H2O]+

479.08256

195.0

[M+HCOO]-

541.08350

204.1

[M+CH3COO]-

555.09915

227.9

[M+Na-2H]-

517.05997

222.0

[M]+

496.08475

210.0

[M]-

496.08585

210.0

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

3,4-di-o-galloylquinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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