PubChemLite - Schembl4421365 (C13H15N5O5)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)NO)C#N)CO)O)O

InChI

InChI=1S/C13H15N5O5/c1-13(21)9(20)7(4-19)23-12(13)18-3-6(2-14)8-10(17-22)15-5-16-11(8)18/h3,5,7,9,12,19-22H,4H2,1H3,(H,15,16,17)/t7-,9-,12-,13-/m1/s1

InChIKey

FYALEAVVCHBVQN-NHULRPGXSA-N

Compound name

7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)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]+	322.11461	167.2
[M+Na]+	344.09655	178.5
[M-H]-	320.10005	166.7
[M+NH4]+	339.14115	178.4
[M+K]+	360.07049	173.9
[M+H-H2O]+	304.10459	153.6
[M+HCOO]-	366.10553	179.4
[M+CH3COO]-	380.12118	175.8
[M+Na-2H]-	342.08200	169.1
[M]+	321.10678	163.4
[M]-	321.10788	163.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

322.11461

167.2

[M+Na]+

344.09655

178.5

[M-H]-

320.10005

166.7

[M+NH4]+

339.14115

178.4

[M+K]+

360.07049

173.9

[M+H-H2O]+

304.10459

153.6

[M+HCOO]-

366.10553

179.4

[M+CH3COO]-

380.12118

175.8

[M+Na-2H]-

342.08200

169.1

[M]+

321.10678

163.4

[M]-

321.10788

163.4

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

Schembl4421365

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe