CID 481725

Ethyl 4-[[3-[(4-ethoxycarbonylphenyl)carbamoyl]-4-oxo-pentanoyl]amino]benzoate

Structural Information

Molecular Formula
C24H26N2O7
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)CC(C(=O)C)C(=O)NC2=CC=C(C=C2)C(=O)OCC
InChI
InChI=1S/C24H26N2O7/c1-4-32-23(30)16-6-10-18(11-7-16)25-21(28)14-20(15(3)27)22(29)26-19-12-8-17(9-13-19)24(31)33-5-2/h6-13,20H,4-5,14H2,1-3H3,(H,25,28)(H,26,29)
InChIKey
SSOMVVTZDQQMOX-UHFFFAOYSA-N
Compound name
ethyl 4-[[3-[(4-ethoxycarbonylphenyl)carbamoyl]-4-oxopentanoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.174 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.18128 207.6
[M+Na]+ 477.16322 208.6
[M-H]- 453.16672 213.1
[M+NH4]+ 472.20782 214.3
[M+K]+ 493.13716 208.3
[M+H-H2O]+ 437.17126 197.7
[M+HCOO]- 499.17220 226.9
[M+CH3COO]- 513.18785 238.1
[M+Na-2H]- 475.14867 203.5
[M]+ 454.17345 211.8
[M]- 454.17455 211.8
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.