CID 474596

Chembl561784

Structural Information

Molecular Formula
C21H26N2O3
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3CC=CC3)C(C)C)C
InChI
InChI=1S/C21H26N2O3/c1-13(2)18-19(24)22-21(25)23(12-16-7-5-6-8-16)20(18)26-17-10-14(3)9-15(4)11-17/h5-6,9-11,13,16H,7-8,12H2,1-4H3,(H,22,24,25)
InChIKey
RENOJQSPEKBDDG-UHFFFAOYSA-N
Compound name
1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

354.19434 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 185.2
[M+Na]+ 377.18356 193.8
[M-H]- 353.18706 191.9
[M+NH4]+ 372.22816 196.9
[M+K]+ 393.15750 188.0
[M+H-H2O]+ 337.19160 175.9
[M+HCOO]- 399.19254 203.6
[M+CH3COO]- 413.20819 214.7
[M+Na-2H]- 375.16901 182.4
[M]+ 354.19379 187.2
[M]- 354.19489 187.2
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