CID 6480050

Chembl360649

Structural Information

Molecular Formula
C23H25N3O4
SMILES
CCC1=C(NC(=O)C(=C1C(=O)C2=CC=CC(=C2)/C=C(/C#N)\C(=O)OCC)N(C)C)C
InChI
InChI=1S/C23H25N3O4/c1-6-18-14(3)25-22(28)20(26(4)5)19(18)21(27)16-10-8-9-15(11-16)12-17(13-24)23(29)30-7-2/h8-12H,6-7H2,1-5H3,(H,25,28)/b17-12-
InChIKey
SNPMXKFCFAYAHD-ATVHPVEESA-N
Compound name
ethyl (Z)-2-cyano-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.1845 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.19178 201.2
[M+Na]+ 430.17372 208.7
[M-H]- 406.17722 204.9
[M+NH4]+ 425.21832 208.9
[M+K]+ 446.14766 204.3
[M+H-H2O]+ 390.18176 185.4
[M+HCOO]- 452.18270 216.0
[M+CH3COO]- 466.19835 238.3
[M+Na-2H]- 428.15917 196.5
[M]+ 407.18395 199.2
[M]- 407.18505 199.2
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.