CID 488965

[(2s,5r)-5-(4-acetamido-5-fluoro-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate

Structural Information

Molecular Formula
C14H18FN3O5S
SMILES
CCCC(=O)OC[C@H]1O[C@H](CS1)N2C=C(C(=NC2=O)NC(=O)C)F
InChI
InChI=1S/C14H18FN3O5S/c1-3-4-11(20)22-6-12-23-10(7-24-12)18-5-9(15)13(16-8(2)19)17-14(18)21/h5,10,12H,3-4,6-7H2,1-2H3,(H,16,17,19,21)/t10-,12+/m1/s1
InChIKey
QAWNPTADDHLCRI-PWSUYJOCSA-N
Compound name
[(2S,5R)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.09512 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.10240 179.7
[M+Na]+ 382.08434 186.9
[M-H]- 358.08784 183.5
[M+NH4]+ 377.12894 190.6
[M+K]+ 398.05828 184.9
[M+H-H2O]+ 342.09238 170.9
[M+HCOO]- 404.09332 193.0
[M+CH3COO]- 418.10897 212.8
[M+Na-2H]- 380.06979 176.8
[M]+ 359.09457 184.1
[M]- 359.09567 184.1
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.