CID 509274

6-(3-ethyl-4-methyl-anilino)-3-[[1-[5-(trifluoromethyl)furan-2-carbonyl]-4-piperidyl]methyl]-1h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C25H27F3N4O4
SMILES
CCC1=C(C=CC(=C1)NC2=CC(=O)N(C(=O)N2)CC3CCN(CC3)C(=O)C4=CC=C(O4)C(F)(F)F)C
InChI
InChI=1S/C25H27F3N4O4/c1-3-17-12-18(5-4-15(17)2)29-21-13-22(33)32(24(35)30-21)14-16-8-10-31(11-9-16)23(34)19-6-7-20(36-19)25(26,27)28/h4-7,12-13,16,29H,3,8-11,14H2,1-2H3,(H,30,35)
InChIKey
PXEURZAIMLRKGK-UHFFFAOYSA-N
Compound name
6-(3-ethyl-4-methylanilino)-3-[[1-[5-(trifluoromethyl)furan-2-carbonyl]piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.19843 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.20571 221.8
[M+Na]+ 527.18765 228.4
[M-H]- 503.19115 226.7
[M+NH4]+ 522.23225 223.5
[M+K]+ 543.16159 221.9
[M+H-H2O]+ 487.19569 207.9
[M+HCOO]- 549.19663 231.2
[M+CH3COO]- 563.21228 241.7
[M+Na-2H]- 525.17310 217.1
[M]+ 504.19788 217.6
[M]- 504.19898 217.6
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.