PubChemLite - Nsc 177223 (C13H15N5O6)

Structural Information

Molecular Formula

SMILES

C1=C(C(=O)C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N

InChI

InChI=1S/C13H15N5O6/c14-10-6-7(20)4(11(15)23)1-18(12(6)17-3-16-10)13-9(22)8(21)5(2-19)24-13/h1,3,5,8-9,13,19,21-22H,2H2,(H2,15,23)(H2,14,16,17)/t5-,8-,9-,13-/m1/s1

InChIKey

SPBWHPXCWJLQRU-FITJORAGSA-N

Compound name

4-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

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]+	338.10951	176.0
[M+Na]+	360.09145	184.7
[M-H]-	336.09495	177.4
[M+NH4]+	355.13605	184.3
[M+K]+	376.06539	181.7
[M+H-H2O]+	320.09949	167.9
[M+HCOO]-	382.10043	190.0
[M+CH3COO]-	396.11608	211.0
[M+Na-2H]-	358.07690	175.7
[M]+	337.10168	174.5
[M]-	337.10278	174.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.10951

176.0

[M+Na]+

360.09145

184.7

[M-H]-

336.09495

177.4

[M+NH4]+

355.13605

184.3

[M+K]+

376.06539

181.7

[M+H-H2O]+

320.09949

167.9

[M+HCOO]-

382.10043

190.0

[M+CH3COO]-

396.11608

211.0

[M+Na-2H]-

358.07690

175.7

[M]+

337.10168

174.5

[M]-

337.10278

174.5

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

Nsc 177223

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe