CID 454194

Troxacitabine

Structural Information

Molecular Formula
C8H11N3O4
SMILES
C1[C@H](O[C@H](O1)CO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m0/s1
InChIKey
RXRGZNYSEHTMHC-BQBZGAKWSA-N
Compound name
4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

105
References

22199
Patents

213.07495 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.082226 143.7
[M+Na]+ 236.064168 152.3
[M-H]- 212.067674 147.9
[M+NH4]+ 231.108773 157.6
[M+K]+ 252.038108 152.0
[M+H-H2O]+ 196.072210 136.1
[M+HCOO]- 258.073151 163.2
[M+CH3COO]- 272.088801 183.4
[M+Na-2H]- 234.049616 148.4
[M]+ 213.07440142 143.4
[M]- 213.07549858 143.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe