CID 481722

Ethyl 4-[[2-acetyl-4-(4-methylanilino)-4-oxo-butanoyl]amino]benzoate

Structural Information

Molecular Formula
C22H24N2O5
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)C(CC(=O)NC2=CC=C(C=C2)C)C(=O)C
InChI
InChI=1S/C22H24N2O5/c1-4-29-22(28)16-7-11-18(12-8-16)24-21(27)19(15(3)25)13-20(26)23-17-9-5-14(2)6-10-17/h5-12,19H,4,13H2,1-3H3,(H,23,26)(H,24,27)
InChIKey
DXNGROWIEQIPSI-UHFFFAOYSA-N
Compound name
ethyl 4-[[2-acetyl-4-(4-methylanilino)-4-oxobutanoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.16852 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.17580 195.5
[M+Na]+ 419.15774 197.9
[M-H]- 395.16124 201.3
[M+NH4]+ 414.20234 205.0
[M+K]+ 435.13168 196.1
[M+H-H2O]+ 379.16578 186.1
[M+HCOO]- 441.16672 215.9
[M+CH3COO]- 455.18237 228.2
[M+Na-2H]- 417.14319 193.0
[M]+ 396.16797 197.6
[M]- 396.16907 197.6
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.