CID 3011331

[(2r,3s,5r)-3-fluoro-5-(5-methyl-4-oxo-2-thioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl tetradecanoate

Structural Information

Molecular Formula
C24H39FN2O4S
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=S)C)F
InChI
InChI=1S/C24H39FN2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(28)30-17-20-19(25)15-21(31-20)27-16-18(2)23(29)26-24(27)32/h16,19-21H,3-15,17H2,1-2H3,(H,26,29,32)/t19-,20+,21+/m0/s1
InChIKey
MLQZNSUDWRAJQE-PWRODBHTSA-N
Compound name
[(2R,3S,5R)-3-fluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.26144 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.26872 216.0
[M+Na]+ 493.25066 220.5
[M-H]- 469.25416 216.8
[M+NH4]+ 488.29526 222.4
[M+K]+ 509.22460 214.5
[M+H-H2O]+ 453.25870 206.4
[M+HCOO]- 515.25964 224.3
[M+CH3COO]- 529.27529 233.5
[M+Na-2H]- 491.23611 207.3
[M]+ 470.26089 222.4
[M]- 470.26199 222.4
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

No patent data available for this compound.