PubChemLite - Chembl1791090 (C15H23N5O4S)

Structural Information

Molecular Formula

SMILES

C1CN(C2=NC=NC(=C21)N)[C@H]3[C@@H](C[C@H](O3)CSCCC(C(=O)O)N)O

InChI

InChI=1S/C15H23N5O4S/c16-10(15(22)23)2-4-25-6-8-5-11(21)14(24-8)20-3-1-9-12(17)18-7-19-13(9)20/h7-8,10-11,14,21H,1-6,16H2,(H,22,23)(H2,17,18,19)/t8-,10?,11+,14+/m0/s1

InChIKey

WVMCOSSLSYUXCW-IGCVBKPSSA-N

Compound name

2-amino-4-[[(2S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

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]+	370.15434	182.9
[M+Na]+	392.13628	187.5
[M-H]-	368.13978	184.0
[M+NH4]+	387.18088	192.6
[M+K]+	408.11022	184.7
[M+H-H2O]+	352.14432	176.1
[M+HCOO]-	414.14526	191.3
[M+CH3COO]-	428.16091	214.7
[M+Na-2H]-	390.12173	178.2
[M]+	369.14651	182.0
[M]-	369.14761	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.15434

182.9

[M+Na]+

392.13628

187.5

[M-H]-

368.13978

184.0

[M+NH4]+

387.18088

192.6

[M+K]+

408.11022

184.7

[M+H-H2O]+

352.14432

176.1

[M+HCOO]-

414.14526

191.3

[M+CH3COO]-

428.16091

214.7

[M+Na-2H]-

390.12173

178.2

[M]+

369.14651

182.0

[M]-

369.14761

182.0

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

Chembl1791090

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe