CID 15954251

4-aminobutyl [(2s,5s)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl carbonate

Structural Information

Molecular Formula
C13H20N4O5S
SMILES
C1[C@H](O[C@@H](S1)COC(=O)OCCCCN)N2C=CC(=NC2=O)N
InChI
InChI=1S/C13H20N4O5S/c14-4-1-2-6-20-13(19)21-7-11-22-10(8-23-11)17-5-3-9(15)16-12(17)18/h3,5,10-11H,1-2,4,6-8,14H2,(H2,15,16,18)/t10-,11-/m0/s1
InChIKey
VTBSZPIKMDFTRQ-QWRGUYRKSA-N
Compound name
4-aminobutyl [(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.11545 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.12273 176.6
[M+Na]+ 367.10467 182.3
[M-H]- 343.10817 180.3
[M+NH4]+ 362.14927 187.0
[M+K]+ 383.07861 180.3
[M+H-H2O]+ 327.11271 167.9
[M+HCOO]- 389.11365 191.8
[M+CH3COO]- 403.12930 210.1
[M+Na-2H]- 365.09012 175.2
[M]+ 344.11490 179.7
[M]- 344.11600 179.7
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.