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

3
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.