CID 475176

2-[(5-methyl-2,4-dioxo-6-phenylsulfanyl-pyrimidin-1-yl)methoxy]ethyl undecanoate

Structural Information

Molecular Formula
C25H36N2O5S
SMILES
CCCCCCCCCCC(=O)OCCOCN1C(=C(C(=O)NC1=O)C)SC2=CC=CC=C2
InChI
InChI=1S/C25H36N2O5S/c1-3-4-5-6-7-8-9-13-16-22(28)32-18-17-31-19-27-24(20(2)23(29)26-25(27)30)33-21-14-11-10-12-15-21/h10-12,14-15H,3-9,13,16-19H2,1-2H3,(H,26,29,30)
InChIKey
HHAMLQQSTUWEAZ-UHFFFAOYSA-N
Compound name
2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.2345 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.24178 215.8
[M+Na]+ 499.22372 220.2
[M-H]- 475.22722 217.1
[M+NH4]+ 494.26832 220.8
[M+K]+ 515.19766 213.5
[M+H-H2O]+ 459.23176 205.0
[M+HCOO]- 521.23270 227.6
[M+CH3COO]- 535.24835 233.8
[M+Na-2H]- 497.20917 211.7
[M]+ 476.23395 225.5
[M]- 476.23505 225.5
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.