PubChemLite - Valopicitabine (C15H24N4O6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@]1(C)O)N2C=CC(=NC2=O)N)CO)N

InChI

InChI=1S/C15H24N4O6/c1-7(2)10(17)12(21)25-11-8(6-20)24-13(15(11,3)23)19-5-4-9(16)18-14(19)22/h4-5,7-8,10-11,13,20,23H,6,17H2,1-3H3,(H2,16,18,22)/t8-,10+,11-,13-,15-/m1/s1

InChIKey

TVRCRTJYMVTEFS-ICGCPXGVSA-N

Compound name

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate

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]+	357.17688	181.2
[M+Na]+	379.15882	187.0
[M-H]-	355.16232	183.3
[M+NH4]+	374.20342	191.5
[M+K]+	395.13276	186.6
[M+H-H2O]+	339.16686	174.3
[M+HCOO]-	401.16780	195.9
[M+CH3COO]-	415.18345	215.8
[M+Na-2H]-	377.14427	178.3
[M]+	356.16905	180.9
[M]-	356.17015	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.17688

181.2

[M+Na]+

379.15882

187.0

[M-H]-

355.16232

183.3

[M+NH4]+

374.20342

191.5

[M+K]+

395.13276

186.6

[M+H-H2O]+

339.16686

174.3

[M+HCOO]-

401.16780

195.9

[M+CH3COO]-

415.18345

215.8

[M+Na-2H]-

377.14427

178.3

[M]+

356.16905

180.9

[M]-

356.17015

180.9

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

Valopicitabine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe