CID 3011327

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

Structural Information

Molecular Formula
C23H37FN2O5S
SMILES
CC1=CN(C(=S)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCOC)F
InChI
InChI=1S/C23H37FN2O5S/c1-17-15-26(23(32)25-22(17)28)20-14-18(24)19(31-20)16-30-21(27)12-10-8-6-4-3-5-7-9-11-13-29-2/h15,18-20H,3-14,16H2,1-2H3,(H,25,28,32)/t18-,19+,20+/m0/s1
InChIKey
BGHXIVHNECBURP-XUVXKRRUSA-N
Compound name
[(2R,3S,5R)-3-fluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl 12-methoxydodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.24072 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.24800 214.3
[M+Na]+ 495.22994 218.9
[M-H]- 471.23344 215.3
[M+NH4]+ 490.27454 220.5
[M+K]+ 511.20388 213.8
[M+H-H2O]+ 455.23798 204.7
[M+HCOO]- 517.23892 223.1
[M+CH3COO]- 531.25457 232.7
[M+Na-2H]- 493.21539 206.4
[M]+ 472.24017 221.7
[M]- 472.24127 221.7
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.