CID 15957704

Chembl562879

Structural Information

Molecular Formula
C21H26N2O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3CCC3)C(C)C)C
InChI
InChI=1S/C21H26N2O3/c1-12(2)17-18(19(24)16-9-13(3)8-14(4)10-16)23(11-15-6-5-7-15)21(26)22-20(17)25/h8-10,12,15H,5-7,11H2,1-4H3,(H,22,25,26)
InChIKey
ULZRRGUANDXXBI-UHFFFAOYSA-N
Compound name
1-(cyclobutylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

354.19434 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 187.3
[M+Na]+ 377.18356 193.7
[M-H]- 353.18706 192.9
[M+NH4]+ 372.22816 190.7
[M+K]+ 393.15750 191.7
[M+H-H2O]+ 337.19160 172.1
[M+HCOO]- 399.19254 202.1
[M+CH3COO]- 413.20819 219.4
[M+Na-2H]- 375.16901 183.7
[M]+ 354.19379 196.6
[M]- 354.19489 196.6
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