CID 493558

Chembl57301

Structural Information

Molecular Formula
C23H30N2O4
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC(=CC(=C2)C)C)NC(=O)CCCC(=O)OC)C
InChI
InChI=1S/C23H30N2O4/c1-6-18-16(4)24-23(28)22(25-20(26)8-7-9-21(27)29-5)19(18)13-17-11-14(2)10-15(3)12-17/h10-12H,6-9,13H2,1-5H3,(H,24,28)(H,25,26)
InChIKey
VPUGTSNKBRDYCG-UHFFFAOYSA-N
Compound name
methyl 5-[[4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.22055 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.22783 198.5
[M+Na]+ 421.20977 205.2
[M-H]- 397.21327 202.8
[M+NH4]+ 416.25437 207.9
[M+K]+ 437.18371 200.4
[M+H-H2O]+ 381.21781 189.3
[M+HCOO]- 443.21875 217.2
[M+CH3COO]- 457.23440 228.0
[M+Na-2H]- 419.19522 195.3
[M]+ 398.22000 203.2
[M]- 398.22110 203.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.