PubChemLite - Chembl61915 (C18H17N5O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C#N

InChI

InChI=1S/C18H17N5O4S/c19-5-10-1-3-11(4-2-10)7-28-17-13-16(20-8-21-17)23(9-22-13)18-15(26)14(25)12(6-24)27-18/h1-4,8-9,12,14-15,18,24-26H,6-7H2/t12-,14-,15-,18-/m1/s1

InChIKey

YRFHAYJJVGLEQC-SCFUHWHPSA-N

Compound name

4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzonitrile

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]+	400.10741	189.9
[M+Na]+	422.08935	201.6
[M-H]-	398.09285	191.7
[M+NH4]+	417.13395	196.6
[M+K]+	438.06329	195.2
[M+H-H2O]+	382.09739	175.1
[M+HCOO]-	444.09833	196.7
[M+CH3COO]-	458.11398	197.0
[M+Na-2H]-	420.07480	187.0
[M]+	399.09958	188.5
[M]-	399.10068	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.10741

189.9

[M+Na]+

422.08935

201.6

[M-H]-

398.09285

191.7

[M+NH4]+

417.13395

196.6

[M+K]+

438.06329

195.2

[M+H-H2O]+

382.09739

175.1

[M+HCOO]-

444.09833

196.7

[M+CH3COO]-

458.11398

197.0

[M+Na-2H]-

420.07480

187.0

[M]+

399.09958

188.5

[M]-

399.10068

188.5

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

Chembl61915

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe