PubChemLite - Methyl 4,6-di-o-galloyl-beta-d-glucopyranoside (C21H22O14)

Structural Information

Molecular Formula

SMILES

COC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O

InChI

InChI=1S/C21H22O14/c1-32-21-17(29)16(28)18(35-20(31)8-4-11(24)15(27)12(25)5-8)13(34-21)6-33-19(30)7-2-9(22)14(26)10(23)3-7/h2-5,13,16-18,21-29H,6H2,1H3

InChIKey

BTSUIPCMGZHMNV-UHFFFAOYSA-N

Compound name

[4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxybenzoyl)oxyoxan-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]+	499.10823	205.4
[M+Na]+	521.09017	208.4
[M-H]-	497.09367	206.2
[M+NH4]+	516.13477	205.0
[M+K]+	537.06411	211.0
[M+H-H2O]+	481.09821	196.2
[M+HCOO]-	543.09915	211.4
[M+CH3COO]-	557.11480	231.4
[M+Na-2H]-	519.07562	233.7
[M]+	498.10040	208.1
[M]-	498.10150	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.10823

205.4

[M+Na]+

521.09017

208.4

[M-H]-

497.09367

206.2

[M+NH4]+

516.13477

205.0

[M+K]+

537.06411

211.0

[M+H-H2O]+

481.09821

196.2

[M+HCOO]-

543.09915

211.4

[M+CH3COO]-

557.11480

231.4

[M+Na-2H]-

519.07562

233.7

[M]+

498.10040

208.1

[M]-

498.10150

208.1

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

Methyl 4,6-di-o-galloyl-beta-d-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe