PubChemLite - 3-deazaguanylic acid (C11H15N4O8P)

Structural Information

Molecular Formula

SMILES

C1=C(NC(=O)C2=C1N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N

InChI

InChI=1S/C11H15N4O8P/c12-6-1-4-7(10(18)14-6)13-3-15(4)11-9(17)8(16)5(23-11)2-22-24(19,20)21/h1,3,5,8-9,11,16-17H,2H2,(H3,12,14,18)(H2,19,20,21)/t5-,8-,9-,11-/m1/s1

InChIKey

SMOXFGDCBYPWTB-MGUDNFKCSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

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]+	363.07002	175.4
[M+Na]+	385.05196	182.6
[M-H]-	361.05546	173.8
[M+NH4]+	380.09656	183.6
[M+K]+	401.02590	181.4
[M+H-H2O]+	345.06000	166.9
[M+HCOO]-	407.06094	193.0
[M+CH3COO]-	421.07659	205.4
[M+Na-2H]-	383.03741	174.4
[M]+	362.06219	175.8
[M]-	362.06329	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.07002

175.4

[M+Na]+

385.05196

182.6

[M-H]-

361.05546

173.8

[M+NH4]+

380.09656

183.6

[M+K]+

401.02590

181.4

[M+H-H2O]+

345.06000

166.9

[M+HCOO]-

407.06094

193.0

[M+CH3COO]-

421.07659

205.4

[M+Na-2H]-

383.03741

174.4

[M]+

362.06219

175.8

[M]-

362.06329

175.8

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

3-deazaguanylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe