PubChemLite - Methyl 2,3,6-tri-o-galloyl-beta-d-glucopyranoside (C28H26O18)

Structural Information

Molecular Formula

SMILES

COC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)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/C28H26O18/c1-42-28-24(46-27(41)11-6-16(33)21(37)17(34)7-11)23(45-26(40)10-4-14(31)20(36)15(32)5-10)22(38)18(44-28)8-43-25(39)9-2-12(29)19(35)13(30)3-9/h2-7,18,22-24,28-38H,8H2,1H3

InChIKey

ITRFLIAWJCCQTF-UHFFFAOYSA-N

Compound name

[3-hydroxy-6-methoxy-4,5-bis[(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]+	651.11922	236.6
[M+Na]+	673.10116	241.1
[M-H]-	649.10466	236.3
[M+NH4]+	668.14576	238.7
[M+K]+	689.07510	232.7
[M+H-H2O]+	633.10920	223.6
[M+HCOO]-	695.11014	240.5
[M+CH3COO]-	709.12579	244.5
[M+Na-2H]-	671.08661	259.6
[M]+	650.11139	249.5
[M]-	650.11249	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.11922

236.6

[M+Na]+

673.10116

241.1

[M-H]-

649.10466

236.3

[M+NH4]+

668.14576

238.7

[M+K]+

689.07510

232.7

[M+H-H2O]+

633.10920

223.6

[M+HCOO]-

695.11014

240.5

[M+CH3COO]-

709.12579

244.5

[M+Na-2H]-

671.08661

259.6

[M]+

650.11139

249.5

[M]-

650.11249

249.5

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

Methyl 2,3,6-tri-o-galloyl-beta-d-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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