CID 480999

Chembl128800

Structural Information

Molecular Formula
C21H28N2O2
SMILES
CCC1=C(N=C(C(=C1CC2=CC=CC=C2)NC(=O)C(C)(C)C)OC)C
InChI
InChI=1S/C21H28N2O2/c1-7-16-14(2)22-19(25-6)18(23-20(24)21(3,4)5)17(16)13-15-11-9-8-10-12-15/h8-12H,7,13H2,1-6H3,(H,23,24)
InChIKey
HMUSDJQCZOSJRB-UHFFFAOYSA-N
Compound name
N-(4-benzyl-5-ethyl-2-methoxy-6-methylpyridin-3-yl)-2,2-dimethylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.2151 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.22238 185.9
[M+Na]+ 363.20432 192.7
[M-H]- 339.20782 191.5
[M+NH4]+ 358.24892 198.5
[M+K]+ 379.17826 188.7
[M+H-H2O]+ 323.21236 177.2
[M+HCOO]- 385.21330 205.6
[M+CH3COO]- 399.22895 218.4
[M+Na-2H]- 361.18977 187.5
[M]+ 340.21455 189.7
[M]- 340.21565 189.7
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.