PubChemLite - 1,2'-di-o-galloylhamamelofuranose (C20H20O14)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2(C(C(OC2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O

InChI

InChI=1S/C20H20O14/c21-5-13-16(28)20(31,6-32-17(29)7-1-9(22)14(26)10(23)2-7)19(33-13)34-18(30)8-3-11(24)15(27)12(25)4-8/h1-4,13,16,19,21-28,31H,5-6H2

InChIKey

YLVZUMVQGWGBQX-UHFFFAOYSA-N

Compound name

[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxolan-3-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]+	485.09258	203.7
[M+Na]+	507.07452	208.4
[M-H]-	483.07802	202.1
[M+NH4]+	502.11912	205.6
[M+K]+	523.04846	205.0
[M+H-H2O]+	467.08256	193.5
[M+HCOO]-	529.08350	208.1
[M+CH3COO]-	543.09915	223.7
[M+Na-2H]-	505.05997	221.9
[M]+	484.08475	211.3
[M]-	484.08585	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.09258

203.7

[M+Na]+

507.07452

208.4

[M-H]-

483.07802

202.1

[M+NH4]+

502.11912

205.6

[M+K]+

523.04846

205.0

[M+H-H2O]+

467.08256

193.5

[M+HCOO]-

529.08350

208.1

[M+CH3COO]-

543.09915

223.7

[M+Na-2H]-

505.05997

221.9

[M]+

484.08475

211.3

[M]-

484.08585

211.3

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

1,2'-di-o-galloylhamamelofuranose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe