PubChemLite - Gdp-guluronate (C16H23N5O17P2)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC(=O)C(C(C(C(C=O)O)O)O)O)O)O)N=C(NC2=O)N

InChI

InChI=1S/C16H23N5O17P2/c17-16-19-12-6(13(29)20-16)18-3-21(12)14-10(27)8(25)5(36-14)2-35-39(31,32)38-40(33,34)37-15(30)11(28)9(26)7(24)4(23)1-22/h1,3-5,7-11,14,23-28H,2H2,(H,31,32)(H,33,34)(H3,17,19,20,29)

InChIKey

JMGRTSWUCIVEIG-UHFFFAOYSA-N

Compound name

[[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 2,3,4,5-tetrahydroxy-6-oxohexanoate

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]+	620.06368	212.1
[M+Na]+	642.04562	212.9
[M-H]-	618.04912	208.8
[M+NH4]+	637.09022	211.5
[M+K]+	658.01956	211.2
[M+H-H2O]+	602.05366	196.2
[M+HCOO]-	664.05460	213.7
[M+CH3COO]-	678.07025	218.2
[M+Na-2H]-	640.03107	211.9
[M]+	619.05585	211.1
[M]-	619.05695	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.06368

212.1

[M+Na]+

642.04562

212.9

[M-H]-

618.04912

208.8

[M+NH4]+

637.09022

211.5

[M+K]+

658.01956

211.2

[M+H-H2O]+

602.05366

196.2

[M+HCOO]-

664.05460

213.7

[M+CH3COO]-

678.07025

218.2

[M+Na-2H]-

640.03107

211.9

[M]+

619.05585

211.1

[M]-

619.05695

211.1

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

Gdp-guluronate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe