CID 474611

Chembl562602

Structural Information

Molecular Formula
C22H28N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CCC2CCCC2)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H28N2O3/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/h11-13,16H,4-10H2,1-3H3,(H,23,26,27)
InChIKey
LWIHHOPOBKUYNO-UHFFFAOYSA-N
Compound name
1-(2-cyclopentylethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

368.21 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.21728 189.7
[M+Na]+ 391.19922 197.1
[M-H]- 367.20272 195.8
[M+NH4]+ 386.24382 200.7
[M+K]+ 407.17316 190.8
[M+H-H2O]+ 351.20726 180.3
[M+HCOO]- 413.20820 206.5
[M+CH3COO]- 427.22385 217.3
[M+Na-2H]- 389.18467 185.4
[M]+ 368.20945 190.0
[M]- 368.21055 190.0
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

patents stripe