PubChemLite - Selodenoson (C17H24N6O4)

Structural Information

Molecular Formula

SMILES

CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NC4CCCC4)O)O

InChI

InChI=1S/C17H24N6O4/c1-2-18-16(26)13-11(24)12(25)17(27-13)23-8-21-10-14(19-7-20-15(10)23)22-9-5-3-4-6-9/h7-9,11-13,17,24-25H,2-6H2,1H3,(H,18,26)(H,19,20,22)/t11-,12+,13-,17+/m0/s1

InChIKey

GWVQGVCXFNYGFP-PFHKOEEOSA-N

Compound name

(2S,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-N-ethyl-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]+	377.19318	183.4
[M+Na]+	399.17512	188.6
[M-H]-	375.17862	188.6
[M+NH4]+	394.21972	192.9
[M+K]+	415.14906	186.1
[M+H-H2O]+	359.18316	174.9
[M+HCOO]-	421.18410	198.8
[M+CH3COO]-	435.19975	191.8
[M+Na-2H]-	397.16057	180.8
[M]+	376.18535	182.4
[M]-	376.18645	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.19318

183.4

[M+Na]+

399.17512

188.6

[M-H]-

375.17862

188.6

[M+NH4]+

394.21972

192.9

[M+K]+

415.14906

186.1

[M+H-H2O]+

359.18316

174.9

[M+HCOO]-

421.18410

198.8

[M+CH3COO]-

435.19975

191.8

[M+Na-2H]-

397.16057

180.8

[M]+

376.18535

182.4

[M]-

376.18645

182.4

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

Selodenoson

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe