PubChemLite - 3,4,5-trimethoxyphenyl 2,6-digalloylglucoside (C29H30O17)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

InChI

InChI=1S/C29H30O17/c1-40-18-8-13(9-19(41-2)25(18)42-3)44-29-26(46-28(39)12-6-16(32)22(35)17(33)7-12)24(37)23(36)20(45-29)10-43-27(38)11-4-14(30)21(34)15(31)5-11/h4-9,20,23-24,26,29-37H,10H2,1-3H3

InChIKey

HGBGRHUFMIOHAP-UHFFFAOYSA-N

Compound name

[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)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]+	651.15558	240.7
[M+Na]+	673.13752	246.0
[M-H]-	649.14102	239.8
[M+NH4]+	668.18212	242.8
[M+K]+	689.11146	236.4
[M+H-H2O]+	633.14556	227.9
[M+HCOO]-	695.14650	244.6
[M+CH3COO]-	709.16215	263.6
[M+Na-2H]-	671.12297	263.2
[M]+	650.14775	253.1
[M]-	650.14885	253.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.15558

240.7

[M+Na]+

673.13752

246.0

[M-H]-

649.14102

239.8

[M+NH4]+

668.18212

242.8

[M+K]+

689.11146

236.4

[M+H-H2O]+

633.14556

227.9

[M+HCOO]-

695.14650

244.6

[M+CH3COO]-

709.16215

263.6

[M+Na-2H]-

671.12297

263.2

[M]+

650.14775

253.1

[M]-

650.14885

253.1

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

3,4,5-trimethoxyphenyl 2,6-digalloylglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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