CID 365438

Nsc633063

Structural Information

Molecular Formula
C26H42FN3O8
SMILES
CCCCCCCC(=O)OCC1C(C(C(C(O1)N2C=C(C(=O)NC2=O)F)N)OC(=O)CCCCCCC)O
InChI
InChI=1S/C26H42FN3O8/c1-3-5-7-9-11-13-19(31)36-16-18-22(33)23(38-20(32)14-12-10-8-6-4-2)21(28)25(37-18)30-15-17(27)24(34)29-26(30)35/h15,18,21-23,25,33H,3-14,16,28H2,1-2H3,(H,29,34,35)
InChIKey
UNEUUZDHCMVYSI-UHFFFAOYSA-N
Compound name
[5-amino-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-octanoyloxyoxan-2-yl]methyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.2956 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.30288 232.7
[M+Na]+ 566.28482 234.8
[M-H]- 542.28832 231.5
[M+NH4]+ 561.32942 232.0
[M+K]+ 582.25876 231.7
[M+H-H2O]+ 526.29286 221.0
[M+HCOO]- 588.29380 241.4
[M+CH3COO]- 602.30945 251.2
[M+Na-2H]- 564.27027 224.3
[M]+ 543.29505 236.9
[M]- 543.29615 236.9
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.