PubChemLite - Schembl11754335 (C11H15N4O8P)

Structural Information

Molecular Formula

SMILES

C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CC#N)C(=O)N

InChI

InChI=1S/C11H15N4O8P/c12-2-1-5-7(10(13)18)14-4-15(5)11-9(17)8(16)6(23-11)3-22-24(19,20)21/h4,6,8-9,11,16-17H,1,3H2,(H2,13,18)(H2,19,20,21)/t6-,8-,9-,11-/m1/s1

InChIKey

DOUYRBNMRKXWSD-PNHWDRBUSA-N

Compound name

[(2R,3S,4R,5R)-5-[4-carbamoyl-5-(cyanomethyl)imidazol-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	168.9
[M+Na]+	385.05196	174.7
[M-H]-	361.05546	166.7
[M+NH4]+	380.09656	176.3
[M+K]+	401.02590	175.3
[M+H-H2O]+	345.06000	153.5
[M+HCOO]-	407.06094	184.0
[M+CH3COO]-	421.07659	216.7
[M+Na-2H]-	383.03741	165.8
[M]+	362.06219	163.7
[M]-	362.06329	163.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.07002

168.9

[M+Na]+

385.05196

174.7

[M-H]-

361.05546

166.7

[M+NH4]+

380.09656

176.3

[M+K]+

401.02590

175.3

[M+H-H2O]+

345.06000

153.5

[M+HCOO]-

407.06094

184.0

[M+CH3COO]-

421.07659

216.7

[M+Na-2H]-

383.03741

165.8

[M]+

362.06219

163.7

[M]-

362.06329

163.7

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

Schembl11754335

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe