CID 3011330

[(2r,3s,5r)-3-fluoro-5-(5-methyl-4-oxo-2-thioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 11-ethylsulfanylundecanoate

Structural Information

Molecular Formula
C23H37FN2O4S2
SMILES
CCSCCCCCCCCCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=S)C)F
InChI
InChI=1S/C23H37FN2O4S2/c1-3-32-13-11-9-7-5-4-6-8-10-12-21(27)29-16-19-18(24)14-20(30-19)26-15-17(2)22(28)25-23(26)31/h15,18-20H,3-14,16H2,1-2H3,(H,25,28,31)/t18-,19+,20+/m0/s1
InChIKey
XAYKQXKOUSPCCO-XUVXKRRUSA-N
Compound name
[(2R,3S,5R)-3-fluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl 11-ethylsulfanylundecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.21786 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.22514 214.0
[M+Na]+ 511.20708 218.8
[M-H]- 487.21058 214.5
[M+NH4]+ 506.25168 220.1
[M+K]+ 527.18102 211.7
[M+H-H2O]+ 471.21512 205.3
[M+HCOO]- 533.21606 217.6
[M+CH3COO]- 547.23171 234.2
[M+Na-2H]- 509.19253 205.1
[M]+ 488.21731 220.8
[M]- 488.21841 220.8
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.