CID 474604

Chembl554520

Structural Information

Molecular Formula
C21H26N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CCCC2)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H26N2O3/c1-4-17-18(19(24)16-10-13(2)9-14(3)11-16)23(21(26)22-20(17)25)12-15-7-5-6-8-15/h9-11,15H,4-8,12H2,1-3H3,(H,22,25,26)
InChIKey
PEXQXFKPBORMLV-UHFFFAOYSA-N
Compound name
1-(cyclopentylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

354.19434 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 185.2
[M+Na]+ 377.18356 193.1
[M-H]- 353.18706 191.6
[M+NH4]+ 372.22816 196.8
[M+K]+ 393.15750 187.0
[M+H-H2O]+ 337.19160 176.0
[M+HCOO]- 399.19254 202.4
[M+CH3COO]- 413.20819 214.4
[M+Na-2H]- 375.16901 181.5
[M]+ 354.19379 185.2
[M]- 354.19489 185.2
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