CID 15957703

Chembl551257

Structural Information

Molecular Formula
C20H26N2O3
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3CCC3)C(C)C)C
InChI
InChI=1S/C20H26N2O3/c1-12(2)17-18(23)21-20(24)22(11-15-6-5-7-15)19(17)25-16-9-13(3)8-14(4)10-16/h8-10,12,15H,5-7,11H2,1-4H3,(H,21,23,24)
InChIKey
TWZLGHODZAWAGP-UHFFFAOYSA-N
Compound name
1-(cyclobutylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

342.19434 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.20162 183.1
[M+Na]+ 365.18356 190.1
[M-H]- 341.18706 188.8
[M+NH4]+ 360.22816 187.2
[M+K]+ 381.15750 188.3
[M+H-H2O]+ 325.19160 168.0
[M+HCOO]- 387.19254 199.1
[M+CH3COO]- 401.20819 216.3
[M+Na-2H]- 363.16901 181.3
[M]+ 342.19379 193.4
[M]- 342.19489 193.4
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