CID 474598

Chembl561982

Structural Information

Molecular Formula
C22H26N2O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3CC=CC3)C(C)C)C
InChI
InChI=1S/C22H26N2O3/c1-13(2)18-19(20(25)17-10-14(3)9-15(4)11-17)24(22(27)23-21(18)26)12-16-7-5-6-8-16/h5-6,9-11,13,16H,7-8,12H2,1-4H3,(H,23,26,27)
InChIKey
MUWAJWNBLUDFOR-UHFFFAOYSA-N
Compound name
1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

25
Patents

366.19434 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.20162 187.8
[M+Na]+ 389.18356 195.9
[M-H]- 365.18706 194.5
[M+NH4]+ 384.22816 198.8
[M+K]+ 405.15750 189.9
[M+H-H2O]+ 349.19160 178.6
[M+HCOO]- 411.19254 205.0
[M+CH3COO]- 425.20819 217.9
[M+Na-2H]- 387.16901 183.4
[M]+ 366.19379 188.9
[M]- 366.19489 188.9
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