CID 486890

Chembl175925

Structural Information

Molecular Formula
C21H30N2O
SMILES
CCCCNC1=C(C(=C(NC1=O)C)CC)CC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C21H30N2O/c1-6-8-9-22-20-19(18(7-2)16(5)23-21(20)24)13-17-11-14(3)10-15(4)12-17/h10-12,22H,6-9,13H2,1-5H3,(H,23,24)
InChIKey
XXIGAUXLPPLSAG-UHFFFAOYSA-N
Compound name
3-(butylamino)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

326.2358 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.24308 182.9
[M+Na]+ 349.22502 191.0
[M-H]- 325.22852 187.3
[M+NH4]+ 344.26962 195.9
[M+K]+ 365.19896 184.4
[M+H-H2O]+ 309.23306 174.3
[M+HCOO]- 371.23400 203.4
[M+CH3COO]- 385.24965 216.5
[M+Na-2H]- 347.21047 182.7
[M]+ 326.23525 185.5
[M]- 326.23635 185.5
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

No patent data available for this compound.