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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.