CID 483492

Chembl560856

Structural Information

Molecular Formula
C22H28N2O3
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CCC3CC=CC3)C(C)C)C
InChI
InChI=1S/C22H28N2O3/c1-14(2)19-20(25)23-22(26)24(10-9-17-7-5-6-8-17)21(19)27-18-12-15(3)11-16(4)13-18/h5-6,11-14,17H,7-10H2,1-4H3,(H,23,25,26)
InChIKey
VNWOUIQFGDOWQK-UHFFFAOYSA-N
Compound name
1-(2-cyclopent-3-en-1-ylethyl)-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

368.21 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.21728 189.7
[M+Na]+ 391.19922 197.8
[M-H]- 367.20272 196.2
[M+NH4]+ 386.24382 200.8
[M+K]+ 407.17316 191.9
[M+H-H2O]+ 351.20726 180.1
[M+HCOO]- 413.20820 207.7
[M+CH3COO]- 427.22385 217.6
[M+Na-2H]- 389.18467 186.3
[M]+ 368.20945 192.0
[M]- 368.21055 192.0
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.