PubChemLite - 3,4,5-tri-o-galloylshikimic acid (C28H22O17)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H22O17/c29-13-1-10(2-14(30)21(13)35)26(40)43-19-7-9(25(38)39)8-20(44-27(41)11-3-15(31)22(36)16(32)4-11)24(19)45-28(42)12-5-17(33)23(37)18(34)6-12/h1-7,19-20,24,29-37H,8H2,(H,38,39)/t19-,20-,24-/m1/s1

InChIKey

KRGJABLVIDOYEE-YOSAUDMPSA-N

Compound name

(3R,4S,5R)-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-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]+	631.09298	228.2
[M+Na]+	653.07492	233.7
[M-H]-	629.07842	229.3
[M+NH4]+	648.11952	230.9
[M+K]+	669.04886	223.8
[M+H-H2O]+	613.08296	212.2
[M+HCOO]-	675.08390	232.9
[M+CH3COO]-	689.09955	237.0
[M+Na-2H]-	651.06037	251.0
[M]+	630.08515	244.8
[M]-	630.08625	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.09298

228.2

[M+Na]+

653.07492

233.7

[M-H]-

629.07842

229.3

[M+NH4]+

648.11952

230.9

[M+K]+

669.04886

223.8

[M+H-H2O]+

613.08296

212.2

[M+HCOO]-

675.08390

232.9

[M+CH3COO]-

689.09955

237.0

[M+Na-2H]-

651.06037

251.0

[M]+

630.08515

244.8

[M]-

630.08625

244.8

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

3,4,5-tri-o-galloylshikimic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe