CID 483491

Chembl549839

Structural Information

Molecular Formula
C21H26N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CCC2CC=CC2)OC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H26N2O3/c1-4-18-19(24)22-21(25)23(10-9-16-7-5-6-8-16)20(18)26-17-12-14(2)11-15(3)13-17/h5-6,11-13,16H,4,7-10H2,1-3H3,(H,22,24,25)
InChIKey
ODSMOIIQCHGBJY-UHFFFAOYSA-N
Compound name
1-(2-cyclopent-3-en-1-ylethyl)-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.19434 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 185.6
[M+Na]+ 377.18356 194.5
[M-H]- 353.18706 192.2
[M+NH4]+ 372.22816 197.4
[M+K]+ 393.15750 188.2
[M+H-H2O]+ 337.19160 176.0
[M+HCOO]- 399.19254 205.0
[M+CH3COO]- 413.20819 213.8
[M+Na-2H]- 375.16901 183.8
[M]+ 354.19379 188.2
[M]- 354.19489 188.2
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

No patent data available for this compound.