Valtorcitabine (C14H22N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/t8-,9+,11+,12+/m1/s1

InChIKey

VFCYZPOEGWLYRM-QCZKYFFMSA-N

Compound name

[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-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]+	327.166306	176.2
[M+Na]+	349.148248	181.2
[M-H]-	325.151754	179.1
[M+NH4]+	344.192853	186.1
[M+K]+	365.122188	180.5
[M+H-H2O]+	309.156290	167.7
[M+HCOO]-	371.157231	192.5
[M+CH3COO]-	385.172881	211.4
[M+Na-2H]-	347.133696	173.0
[M]+	326.15848142	175.0
[M]-	326.15957858	175.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.166306

176.2

[M+Na]+

349.148248

181.2

[M-H]-

325.151754

179.1

[M+NH4]+

344.192853

186.1

[M+K]+

365.122188

180.5

[M+H-H2O]+

309.156290

167.7

[M+HCOO]-

371.157231

192.5

[M+CH3COO]-

385.172881

211.4

[M+Na-2H]-

347.133696

173.0

[M]+

326.15848142

175.0

[M]-

326.15957858

175.0

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

Valtorcitabine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe