CID 474608

Chembl549900

Structural Information

Molecular Formula
C23H28N2O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CCC3CC=CC3)C(C)C)C
InChI
InChI=1S/C23H28N2O3/c1-14(2)19-20(21(26)18-12-15(3)11-16(4)13-18)25(23(28)24-22(19)27)10-9-17-7-5-6-8-17/h5-6,11-14,17H,7-10H2,1-4H3,(H,24,27,28)
InChIKey
CIUYCGPZIOUMNU-UHFFFAOYSA-N
Compound name
1-(2-cyclopent-3-en-1-ylethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

380.21 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.21728 192.3
[M+Na]+ 403.19922 199.9
[M-H]- 379.20272 198.8
[M+NH4]+ 398.24382 202.7
[M+K]+ 419.17316 193.8
[M+H-H2O]+ 363.20726 182.9
[M+HCOO]- 425.20820 209.2
[M+CH3COO]- 439.22385 220.8
[M+Na-2H]- 401.18467 187.4
[M]+ 380.20945 193.7
[M]- 380.21055 193.7
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