CID 6477694

[(e)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)but-2-enyl] dodecanoate

Structural Information

Molecular Formula
C21H34N2O4
SMILES
CCCCCCCCCCCC(=O)OC/C=C/CN1C=C(C(=O)NC1=O)C
InChI
InChI=1S/C21H34N2O4/c1-3-4-5-6-7-8-9-10-11-14-19(24)27-16-13-12-15-23-17-18(2)20(25)22-21(23)26/h12-13,17H,3-11,14-16H2,1-2H3,(H,22,25,26)/b13-12+
InChIKey
IFKQQLBRBXUJJM-OUKQBFOZSA-N
Compound name
[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.25186 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.25914 194.3
[M+Na]+ 401.24108 199.5
[M-H]- 377.24458 192.5
[M+NH4]+ 396.28568 203.3
[M+K]+ 417.21502 193.8
[M+H-H2O]+ 361.24912 185.0
[M+HCOO]- 423.25006 211.3
[M+CH3COO]- 437.26571 218.1
[M+Na-2H]- 399.22653 192.5
[M]+ 378.25131 201.0
[M]- 378.25241 201.0
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.