PubChemLite - 1,2,4,6-tetra-o-galloyl-beta-d-glucose (C34H28O22)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)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(48)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)27(47)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2

InChIKey

YXZYFHXWEOAXLF-UHFFFAOYSA-N

Compound name

[4-hydroxy-3,5,6-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	258.7
[M+Na]+	811.09646	262.1
[M+NH4]+	806.14106	261.7
[M+K]+	827.07040	265.6
[M-H]-	787.09996	256.2
[M+Na-2H]-	809.08191	283.5
[M]+	788.10669	260.1
[M]-	788.10779	260.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.11452

258.7

[M+Na]+

811.09646

262.1

[M+NH4]+

806.14106

261.7

[M+K]+

827.07040

265.6

[M-H]-

787.09996

256.2

[M+Na-2H]-

809.08191

283.5

[M]+

788.10669

260.1

[M]-

788.10779

260.1

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

1,2,4,6-tetra-o-galloyl-beta-d-glucose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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