CID 3011329

[(2r,3s,5r)-3-fluoro-5-(5-methyl-4-oxo-2-thioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 12-ethylsulfanyldodecanoate

Structural Information

Molecular Formula
C24H39FN2O4S2
SMILES
CCSCCCCCCCCCCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=S)C)F
InChI
InChI=1S/C24H39FN2O4S2/c1-3-33-14-12-10-8-6-4-5-7-9-11-13-22(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
YJQBLCGUQUSBBZ-PWRODBHTSA-N
Compound name
[(2R,3S,5R)-3-fluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl 12-ethylsulfanyldodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.23352 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.24080 218.0
[M+Na]+ 525.22274 222.3
[M-H]- 501.22624 218.2
[M+NH4]+ 520.26734 223.4
[M+K]+ 541.19668 215.0
[M+H-H2O]+ 485.23078 209.0
[M+HCOO]- 547.23172 221.2
[M+CH3COO]- 561.24737 237.0
[M+Na-2H]- 523.20819 208.6
[M]+ 502.23297 225.0
[M]- 502.23407 225.0
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.