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

literature stripe

Patent stripe

patents stripe