PubChemLite - Schembl4423586 (C14H17N5O5)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)NOC)C#N)CO)O)O

InChI

InChI=1S/C14H17N5O5/c1-14(22)10(21)8(5-20)24-13(14)19-4-7(3-15)9-11(18-23-2)16-6-17-12(9)19/h4,6,8,10,13,20-22H,5H2,1-2H3,(H,16,17,18)/t8-,10-,13-,14-/m1/s1

InChIKey

HOXYFLDYMSGBJQ-KNJXUWEQSA-N

Compound name

7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)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]+	336.13024	169.3
[M+Na]+	358.11218	180.6
[M-H]-	334.11568	169.8
[M+NH4]+	353.15678	180.6
[M+K]+	374.08612	176.4
[M+H-H2O]+	318.12022	155.4
[M+HCOO]-	380.12116	182.6
[M+CH3COO]-	394.13681	215.2
[M+Na-2H]-	356.09763	171.3
[M]+	335.12241	167.3
[M]-	335.12351	167.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.13024

169.3

[M+Na]+

358.11218

180.6

[M-H]-

334.11568

169.8

[M+NH4]+

353.15678

180.6

[M+K]+

374.08612

176.4

[M+H-H2O]+

318.12022

155.4

[M+HCOO]-

380.12116

182.6

[M+CH3COO]-

394.13681

215.2

[M+Na-2H]-

356.09763

171.3

[M]+

335.12241

167.3

[M]-

335.12351

167.3

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

Schembl4423586

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe