PubChemLite - Brn 0591237 (C17H18N6O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CNC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O

InChI

InChI=1S/C17H18N6O4/c18-14-10-15(21-7-20-14)23(8-22-10)17-12(25)11(24)13(27-17)16(26)19-6-9-4-2-1-3-5-9/h1-5,7-8,11-13,17,24-25H,6H2,(H,19,26)(H2,18,20,21)/t11-,12+,13-,17+/m0/s1

InChIKey

VDAITUUOENAMKK-PFHKOEEOSA-N

Compound name

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-benzyl-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]+	371.14623	182.1
[M+Na]+	393.12817	189.8
[M-H]-	369.13167	187.3
[M+NH4]+	388.17277	189.9
[M+K]+	409.10211	185.8
[M+H-H2O]+	353.13621	172.6
[M+HCOO]-	415.13715	198.8
[M+CH3COO]-	429.15280	191.1
[M+Na-2H]-	391.11362	183.0
[M]+	370.13840	182.0
[M]-	370.13950	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.14623

182.1

[M+Na]+

393.12817

189.8

[M-H]-

369.13167

187.3

[M+NH4]+

388.17277

189.9

[M+K]+

409.10211

185.8

[M+H-H2O]+

353.13621

172.6

[M+HCOO]-

415.13715

198.8

[M+CH3COO]-

429.15280

191.1

[M+Na-2H]-

391.11362

183.0

[M]+

370.13840

182.0

[M]-

370.13950

182.0

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

Brn 0591237

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe