PubChemLite - 1,2,4-trigalloyl-beta-d-glucopyranose (C27H24O18)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(OC(C(C2O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO

InChI

InChI=1S/C27H24O18/c28-7-17-22(43-24(39)8-1-11(29)18(35)12(30)2-8)21(38)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2

InChIKey

QIMAAFXJNKMZMG-UHFFFAOYSA-N

Compound name

[4-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 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]+	637.10353	232.5
[M+Na]+	659.08547	236.9
[M-H]-	635.08897	232.1
[M+NH4]+	654.13007	234.6
[M+K]+	675.05941	229.4
[M+H-H2O]+	619.09351	219.6
[M+HCOO]-	681.09445	236.6
[M+CH3COO]-	695.11010	240.6
[M+Na-2H]-	657.07092	255.6
[M]+	636.09570	245.2
[M]-	636.09680	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.10353

232.5

[M+Na]+

659.08547

236.9

[M-H]-

635.08897

232.1

[M+NH4]+

654.13007

234.6

[M+K]+

675.05941

229.4

[M+H-H2O]+

619.09351

219.6

[M+HCOO]-

681.09445

236.6

[M+CH3COO]-

695.11010

240.6

[M+Na-2H]-

657.07092

255.6

[M]+

636.09570

245.2

[M]-

636.09680

245.2

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

1,2,4-trigalloyl-beta-d-glucopyranose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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