CID 474603

Chembl557439

Structural Information

Molecular Formula
C22H28N2O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3CCCC3)C(C)C)C
InChI
InChI=1S/C22H28N2O3/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/h9-11,13,16H,5-8,12H2,1-4H3,(H,23,26,27)
InChIKey
SKYCPIQXNBOUFW-UHFFFAOYSA-N
Compound name
1-(cyclopentylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

368.21 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.21728 188.9
[M+Na]+ 391.19922 196.0
[M-H]- 367.20272 195.2
[M+NH4]+ 386.24382 199.8
[M+K]+ 407.17316 190.3
[M+H-H2O]+ 351.20726 179.8
[M+HCOO]- 413.20820 204.7
[M+CH3COO]- 427.22385 218.3
[M+Na-2H]- 389.18467 183.6
[M]+ 368.20945 188.7
[M]- 368.21055 188.7
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