CID 495628

Nsc663608

Structural Information

Molecular Formula
C23H37FN2O5S
SMILES
CCSCCCCCCCCCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)F
InChI
InChI=1S/C23H37FN2O5S/c1-3-32-13-11-9-7-5-4-6-8-10-12-21(27)30-16-19-18(24)14-20(31-19)26-15-17(2)22(28)25-23(26)29/h15,18-20H,3-14,16H2,1-2H3,(H,25,28,29)/t18-,19+,20+/m0/s1
InChIKey
GZXVSUNULGFTME-XUVXKRRUSA-N
Compound name
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 11-ethylsulfanylundecanoate
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.