PubChemLite - Schembl7112193 (C14H17N5O4)

Structural Information

Molecular Formula

SMILES

CN(C)C1=NC=NC2=C1C(=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C#N

InChI

InChI=1S/C14H17N5O4/c1-18(2)12-9-7(3-15)4-19(13(9)17-6-16-12)14-11(22)10(21)8(5-20)23-14/h4,6,8,10-11,14,20-22H,5H2,1-2H3/t8-,10-,11-,14-/m1/s1

InChIKey

CKZYQAXFDKUKQG-IDTAVKCVSA-N

Compound name

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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]+	320.13533	169.3
[M+Na]+	342.11727	179.7
[M-H]-	318.12077	170.5
[M+NH4]+	337.16187	179.8
[M+K]+	358.09121	176.3
[M+H-H2O]+	302.12531	154.5
[M+HCOO]-	364.12625	182.7
[M+CH3COO]-	378.14190	216.2
[M+Na-2H]-	340.10272	168.8
[M]+	319.12750	166.5
[M]-	319.12860	166.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.13533

169.3

[M+Na]+

342.11727

179.7

[M-H]-

318.12077

170.5

[M+NH4]+

337.16187

179.8

[M+K]+

358.09121

176.3

[M+H-H2O]+

302.12531

154.5

[M+HCOO]-

364.12625

182.7

[M+CH3COO]-

378.14190

216.2

[M+Na-2H]-

340.10272

168.8

[M]+

319.12750

166.5

[M]-

319.12860

166.5

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

Schembl7112193

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe