CID 6449060

4-((2-((4-ethoxybenzoyl)amino)-1-oxo-3-phenyl-2-propenyl)amino)butanoic acid

Structural Information

Molecular Formula
C22H24N2O5
SMILES
CCOC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=CC=C2)/C(=O)NCCCC(=O)O
InChI
InChI=1S/C22H24N2O5/c1-2-29-18-12-10-17(11-13-18)21(27)24-19(15-16-7-4-3-5-8-16)22(28)23-14-6-9-20(25)26/h3-5,7-8,10-13,15H,2,6,9,14H2,1H3,(H,23,28)(H,24,27)(H,25,26)/b19-15-
InChIKey
ZSVALJLSOFXGSV-CYVLTUHYSA-N
Compound name
4-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 195.7
[M+Na]+ 419.15774 196.9
[M-H]- 395.16124 199.6
[M+NH4]+ 414.20234 204.2
[M+K]+ 435.13168 193.6
[M+H-H2O]+ 379.16578 186.1
[M+HCOO]- 441.16672 215.5
[M+CH3COO]- 455.18237 223.8
[M+Na-2H]- 417.14319 194.6
[M]+ 396.16797 196.1
[M]- 396.16907 196.1
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

patents stripe