PubChemLite - Brn 1195303 (C13H16ClN7O7)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)NC(=O)N(CCCl)N=O)NC(=O)NC2=O

InChI

InChI=1S/C13H16ClN7O7/c14-1-2-21(19-27)13(26)16-6-8(23)5(3-22)28-11(6)20-4-15-7-9(20)17-12(25)18-10(7)24/h4-6,8,11,22-23H,1-3H2,(H,16,26)(H2,17,18,24,25)/t5-,6-,8-,11-/m1/s1

InChIKey

JVCIXERWHVYLKA-HUKYDQBMSA-N

Compound name

1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea

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]+	418.08728	186.6
[M+Na]+	440.06922	194.6
[M-H]-	416.07272	189.6
[M+NH4]+	435.11382	193.4
[M+K]+	456.04316	192.3
[M+H-H2O]+	400.07726	178.6
[M+HCOO]-	462.07820	200.3
[M+CH3COO]-	476.09385	224.7
[M+Na-2H]-	438.05467	187.7
[M]+	417.07945	191.3
[M]-	417.08055	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.08728

186.6

[M+Na]+

440.06922

194.6

[M-H]-

416.07272

189.6

[M+NH4]+

435.11382

193.4

[M+K]+

456.04316

192.3

[M+H-H2O]+

400.07726

178.6

[M+HCOO]-

462.07820

200.3

[M+CH3COO]-

476.09385

224.7

[M+Na-2H]-

438.05467

187.7

[M]+

417.07945

191.3

[M]-

417.08055

191.3

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

Brn 1195303

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe