Bis-(p-hydroxyphenyl)-pyridyl-2-methane-diglucuronide (C30H31NO14)

Structural Information

Molecular Formula

SMILES

C1=CC=NC(=C1)C(C2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O

InChI

InChI=1S/C30H31NO14/c32-19-21(34)25(27(38)39)44-29(23(19)36)42-15-8-4-13(5-9-15)18(17-3-1-2-12-31-17)14-6-10-16(11-7-14)43-30-24(37)20(33)22(35)26(45-30)28(40)41/h1-12,18-26,29-30,32-37H,(H,38,39)(H,40,41)

InChIKey

SYRQDFQRXUIAKM-UHFFFAOYSA-N

Compound name

6-[4-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-pyridin-2-ylmethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	630.181716	239.3
[M+Na]+	652.163658	242.8
[M-H]-	628.167164	236.1
[M+NH4]+	647.208263	240.6
[M+K]+	668.137598	235.5
[M+H-H2O]+	612.171700	225.0
[M+HCOO]-	674.172641	242.3
[M+CH3COO]-	688.188291	246.3
[M+Na-2H]-	650.149106	260.0
[M]+	629.17389142	254.5
[M]-	629.17498858	254.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.181716

239.3

[M+Na]+

652.163658

242.8

[M-H]-

628.167164

236.1

[M+NH4]+

647.208263

240.6

[M+K]+

668.137598

235.5

[M+H-H2O]+

612.171700

225.0

[M+HCOO]-

674.172641

242.3

[M+CH3COO]-

688.188291

246.3

[M+Na-2H]-

650.149106

260.0

[M]+

629.17389142

254.5

[M]-

629.17498858

254.5

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

Bis-(p-hydroxyphenyl)-pyridyl-2-methane-diglucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe