CID 493562

Chembl418119

Structural Information

Molecular Formula
C22H28N2O4
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC(=CC(=C2)C)C)NC(=O)CCCC(=O)O)C
InChI
InChI=1S/C22H28N2O4/c1-5-17-15(4)23-22(28)21(24-19(25)7-6-8-20(26)27)18(17)12-16-10-13(2)9-14(3)11-16/h9-11H,5-8,12H2,1-4H3,(H,23,28)(H,24,25)(H,26,27)
InChIKey
JTASUSQLUYKDJA-UHFFFAOYSA-N
Compound name
5-[[4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.2049 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.21218 194.2
[M+Na]+ 407.19412 200.8
[M-H]- 383.19762 197.3
[M+NH4]+ 402.23872 203.5
[M+K]+ 423.16806 195.4
[M+H-H2O]+ 367.20216 185.5
[M+HCOO]- 429.20310 211.8
[M+CH3COO]- 443.21875 223.6
[M+Na-2H]- 405.17957 191.0
[M]+ 384.20435 196.9
[M]- 384.20545 196.9
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.