CID 503016

Troxacitabine monophosphate

Structural Information

Molecular Formula
C8H12N3O7P
SMILES
C1[C@H](O[C@H](O1)COP(=O)(O)O)N2C=CC(=NC2=O)N
InChI
InChI=1S/C8H12N3O7P/c9-5-1-2-11(8(12)10-5)6-3-16-7(18-6)4-17-19(13,14)15/h1-2,6-7H,3-4H2,(H2,9,10,12)(H2,13,14,15)/t6-,7-/m0/s1
InChIKey
JBTJFVCQAQNFTN-BQBZGAKWSA-N
Compound name
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.0413 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.04858 160.1
[M+Na]+ 316.03052 166.8
[M-H]- 292.03402 161.8
[M+NH4]+ 311.07512 170.0
[M+K]+ 332.00446 168.0
[M+H-H2O]+ 276.03856 150.3
[M+HCOO]- 338.03950 182.1
[M+CH3COO]- 352.05515 195.2
[M+Na-2H]- 314.01597 162.5
[M]+ 293.04075 161.5
[M]- 293.04185 161.5
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

No patent data available for this compound.