PubChemLite - 2,3,4,6-tetragalloyl-d-glucopyranose (C34H28O22)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O

InChI

InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2

InChIKey

RJINLRBSXMOGAQ-UHFFFAOYSA-N

Compound name

[6-hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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]+	789.11452	258.3
[M+Na]+	811.09646	263.3
[M-H]-	787.09996	261.0
[M+NH4]+	806.14106	261.2
[M+K]+	827.07040	254.3
[M+H-H2O]+	771.10450	245.3
[M+HCOO]-	833.10544	262.6
[M+CH3COO]-	847.12109	265.9
[M+Na-2H]-	809.08191	282.8
[M]+	788.10669	274.3
[M]-	788.10779	274.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.11452

258.3

[M+Na]+

811.09646

263.3

[M-H]-

787.09996

261.0

[M+NH4]+

806.14106

261.2

[M+K]+

827.07040

254.3

[M+H-H2O]+

771.10450

245.3

[M+HCOO]-

833.10544

262.6

[M+CH3COO]-

847.12109

265.9

[M+Na-2H]-

809.08191

282.8

[M]+

788.10669

274.3

[M]-

788.10779

274.3

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

2,3,4,6-tetragalloyl-d-glucopyranose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe