CID 477173

Butyric acid, (+/-)-cis-5-(5-fluorocytosin-1-yl)-[1,3]oxathiolan-2-ylmethoxymethyl ester

Structural Information

Molecular Formula
C13H18FN3O5S
SMILES
CCCC(=O)OCOC[C@H]1O[C@H](CS1)N2C=C(C(=NC2=O)N)F
InChI
InChI=1S/C13H18FN3O5S/c1-2-3-10(18)21-7-20-5-11-22-9(6-23-11)17-4-8(14)12(15)16-13(17)19/h4,9,11H,2-3,5-7H2,1H3,(H2,15,16,19)/t9-,11+/m1/s1
InChIKey
XPVQGFKYOQKILZ-KOLCDFICSA-N
Compound name
[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxymethyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.09512 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10240 175.8
[M+Na]+ 370.08434 183.3
[M-H]- 346.08784 179.0
[M+NH4]+ 365.12894 186.9
[M+K]+ 386.05828 181.2
[M+H-H2O]+ 330.09238 166.9
[M+HCOO]- 392.09332 189.6
[M+CH3COO]- 406.10897 209.8
[M+Na-2H]- 368.06979 173.3
[M]+ 347.09457 180.1
[M]- 347.09567 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.