PubChemLite - 3,5-di-o-galloylshikimic acid (C21H18O13)

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)O)OC(=O)C3=CC(=C(C(=C3)O)O)O

InChI

InChI=1S/C21H18O13/c22-10-1-8(2-11(23)16(10)26)20(31)33-14-5-7(19(29)30)6-15(18(14)28)34-21(32)9-3-12(24)17(27)13(25)4-9/h1-5,14-15,18,22-28H,6H2,(H,29,30)/t14-,15-,18-/m1/s1

InChIKey

GASRJYBPBZZTBO-IIDMSEBBSA-N

Compound name

(3R,4S,5R)-4-hydroxy-3,5-bis[(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]+	479.08202	198.7
[M+Na]+	501.06396	202.0
[M-H]-	477.06746	198.9
[M+NH4]+	496.10856	200.1
[M+K]+	517.03790	202.9
[M+H-H2O]+	461.07200	190.1
[M+HCOO]-	523.07294	206.1
[M+CH3COO]-	537.08859	226.5
[M+Na-2H]-	499.04941	192.7
[M]+	478.07419	198.8
[M]-	478.07529	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.08202

198.7

[M+Na]+

501.06396

202.0

[M-H]-

477.06746

198.9

[M+NH4]+

496.10856

200.1

[M+K]+

517.03790

202.9

[M+H-H2O]+

461.07200

190.1

[M+HCOO]-

523.07294

206.1

[M+CH3COO]-

537.08859

226.5

[M+Na-2H]-

499.04941

192.7

[M]+

478.07419

198.8

[M]-

478.07529

198.8

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

3,5-di-o-galloylshikimic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe