CID 6320555

Chembl177744

Structural Information

Molecular Formula
C21H27N3O
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC=CC(=C2)C)N(C)CCCC#N)C
InChI
InChI=1S/C21H27N3O/c1-5-18-16(3)23-21(25)20(24(4)12-7-6-11-22)19(18)14-17-10-8-9-15(2)13-17/h8-10,13H,5-7,12,14H2,1-4H3,(H,23,25)
InChIKey
DPMNJGIGYUPXKX-UHFFFAOYSA-N
Compound name
4-[[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-methylamino]butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

337.21542 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.22270 184.6
[M+Na]+ 360.20464 193.6
[M-H]- 336.20814 188.5
[M+NH4]+ 355.24924 195.7
[M+K]+ 376.17858 187.5
[M+H-H2O]+ 320.21268 169.1
[M+HCOO]- 382.21362 201.9
[M+CH3COO]- 396.22927 228.0
[M+Na-2H]- 358.19009 184.1
[M]+ 337.21487 182.1
[M]- 337.21597 182.1
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.