CID 474606

Chembl557710

Structural Information

Molecular Formula
C22H26N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CCC2=CCCC2)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H26N2O3/c1-4-18-19(20(25)17-12-14(2)11-15(3)13-17)24(22(27)23-21(18)26)10-9-16-7-5-6-8-16/h7,11-13H,4-6,8-10H2,1-3H3,(H,23,26,27)
InChIKey
QNFAHNYDCZHOBF-UHFFFAOYSA-N
Compound name
1-[2-(cyclopenten-1-yl)ethyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

366.19434 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.20162 188.6
[M+Na]+ 389.18356 197.0
[M-H]- 365.18706 195.1
[M+NH4]+ 384.22816 199.7
[M+K]+ 405.15750 190.4
[M+H-H2O]+ 349.19160 179.1
[M+HCOO]- 411.19254 206.8
[M+CH3COO]- 425.20819 216.9
[M+Na-2H]- 387.16901 185.2
[M]+ 366.19379 190.2
[M]- 366.19489 190.2
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

patents stripe