PubChemLite - 3,4,5-tri-o-galloylquinic acid (C28H24O18)

Structural Information

Molecular Formula

SMILES

C1[C@H](C([C@@H](CC1(C(=O)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/C28H24O18/c29-12-1-9(2-13(30)20(12)35)24(38)44-18-7-28(43,27(41)42)8-19(45-25(39)10-3-14(31)21(36)15(32)4-10)23(18)46-26(40)11-5-16(33)22(37)17(34)6-11/h1-6,18-19,23,29-37,43H,7-8H2,(H,41,42)/t18-,19-,23?,28?/m1/s1

InChIKey

PEOHIPMSHPWYAQ-IOALSNHGSA-N

Compound name

(3R,5R)-1-hydroxy-3,4,5-tris[(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]+	649.10353	225.1
[M+Na]+	671.08547	230.2
[M-H]-	647.08897	226.0
[M+NH4]+	666.13007	227.5
[M+K]+	687.05941	220.1
[M+H-H2O]+	631.09351	209.4
[M+HCOO]-	693.09445	229.6
[M+CH3COO]-	707.11010	233.8
[M+Na-2H]-	669.07092	248.7
[M]+	648.09570	239.1
[M]-	648.09680	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.10353

225.1

[M+Na]+

671.08547

230.2

[M-H]-

647.08897

226.0

[M+NH4]+

666.13007

227.5

[M+K]+

687.05941

220.1

[M+H-H2O]+

631.09351

209.4

[M+HCOO]-

693.09445

229.6

[M+CH3COO]-

707.11010

233.8

[M+Na-2H]-

669.07092

248.7

[M]+

648.09570

239.1

[M]-

648.09680

239.1

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-galloylquinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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