PubChemLite - N-cyclopropyl adenosine-5'-carboxamide (C13H16N6O4)

Structural Information

Molecular Formula

SMILES

C1CC1NC(=O)[C@@H]2[C@H]([C@H](C(O2)N3C=NC4=C(N=CN=C43)N)O)O

InChI

InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13?/m0/s1

InChIKey

MYNRELUCFAQMFC-LBXNUOQPSA-N

Compound name

(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide

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]+	321.13058	173.2
[M+Na]+	343.11252	183.8
[M+NH4]+	338.15712	178.1
[M+K]+	359.08646	186.5
[M-H]-	319.11602	182.5
[M+Na-2H]-	341.09797	177.9
[M]+	320.12275	177.9
[M]-	320.12385	177.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.13058

173.2

[M+Na]+

343.11252

183.8

[M+NH4]+

338.15712

178.1

[M+K]+

359.08646

186.5

[M-H]-

319.11602

182.5

[M+Na-2H]-

341.09797

177.9

[M]+

320.12275

177.9

[M]-

320.12385

177.9

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

N-cyclopropyl adenosine-5'-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe