CID 9885616

Chembl551798

Structural Information

Molecular Formula
C22H28N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CCCCC2)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H28N2O3/c1-4-18-19(20(25)17-11-14(2)10-15(3)12-17)24(22(27)23-21(18)26)13-16-8-6-5-7-9-16/h10-12,16H,4-9,13H2,1-3H3,(H,23,26,27)
InChIKey
VPBUGZZBDWMXJM-UHFFFAOYSA-N
Compound name
1-(cyclohexylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

368.21 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.21728 190.3
[M+Na]+ 391.19922 196.9
[M-H]- 367.20272 195.7
[M+NH4]+ 386.24382 199.2
[M+K]+ 407.17316 190.5
[M+H-H2O]+ 351.20726 179.8
[M+HCOO]- 413.20820 204.7
[M+CH3COO]- 427.22385 218.1
[M+Na-2H]- 389.18467 187.7
[M]+ 368.20945 188.3
[M]- 368.21055 188.3
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