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]+ 385.212176 194.2
[M+Na]+ 407.194118 200.8
[M-H]- 383.197624 197.3
[M+NH4]+ 402.238723 203.5
[M+K]+ 423.168058 195.4
[M+H-H2O]+ 367.202160 185.5
[M+HCOO]- 429.203101 211.8
[M+CH3COO]- 443.218751 223.6
[M+Na-2H]- 405.179566 191.0
[M]+ 384.20435142 196.9
[M]- 384.20544858 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.