PubChemLite - 3-o-digalloylshikimic acid (C21H18O13)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H18O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-4,6,12,14,17,22-28H,5H2,(H,29,30)/t12-,14-,17-/m1/s1

InChIKey

PKRKPJWPNZPNCK-SUYBPPKGSA-N

Compound name

(3R,4R,5R)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-3,4-dihydroxycyclohexene-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-o-digalloylshikimic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe