CID 474602

Chembl551518

Structural Information

Molecular Formula
C21H28N2O3
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3CCCC3)C(C)C)C
InChI
InChI=1S/C21H28N2O3/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/h9-11,13,16H,5-8,12H2,1-4H3,(H,22,24,25)
InChIKey
MTQIAHBNVQEGQJ-UHFFFAOYSA-N
Compound name
1-(cyclopentylmethyl)-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

356.21 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.21728 186.4
[M+Na]+ 379.19922 194.0
[M-H]- 355.20272 192.7
[M+NH4]+ 374.24382 197.9
[M+K]+ 395.17316 188.4
[M+H-H2O]+ 339.20726 177.1
[M+HCOO]- 401.20820 203.3
[M+CH3COO]- 415.22385 215.1
[M+Na-2H]- 377.18467 182.6
[M]+ 356.20945 187.0
[M]- 356.21055 187.0
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