CID 481007

Chembl436195

Structural Information

Molecular Formula
C25H34N2O4
SMILES
CCC1=C(N=C(C(=C1C(C2=CC(=CC(=C2)C)C)OC(=O)C)NC(=O)C(C)(C)C)OC)C
InChI
InChI=1S/C25H34N2O4/c1-10-19-16(4)26-23(30-9)21(27-24(29)25(6,7)8)20(19)22(31-17(5)28)18-12-14(2)11-15(3)13-18/h11-13,22H,10H2,1-9H3,(H,27,29)
InChIKey
NILMGJQQKLECIG-UHFFFAOYSA-N
Compound name
[(3,5-dimethylphenyl)-[3-(2,2-dimethylpropanoylamino)-5-ethyl-2-methoxy-6-methylpyridin-4-yl]methyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

426.25186 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.25914 205.9
[M+Na]+ 449.24108 212.1
[M-H]- 425.24458 211.7
[M+NH4]+ 444.28568 215.1
[M+K]+ 465.21502 209.7
[M+H-H2O]+ 409.24912 197.1
[M+HCOO]- 471.25006 222.8
[M+CH3COO]- 485.26571 237.5
[M+Na-2H]- 447.22653 202.4
[M]+ 426.25131 212.8
[M]- 426.25241 212.8
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