CID 6449064

Beta-alanine, n-(2-((4-ethoxybenzoyl)amino)-1-oxo-3-phenyl-2-propenyl)-, ethyl ester

Structural Information

Molecular Formula
C23H26N2O5
SMILES
CCOC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=CC=C2)/C(=O)NCCC(=O)OCC
InChI
InChI=1S/C23H26N2O5/c1-3-29-19-12-10-18(11-13-19)22(27)25-20(16-17-8-6-5-7-9-17)23(28)24-15-14-21(26)30-4-2/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,28)(H,25,27)/b20-16-
InChIKey
FWGADZIZUNJCAU-SILNSSARSA-N
Compound name
ethyl 3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.18417 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.191446 200.6
[M+Na]+ 433.173388 201.9
[M-H]- 409.176894 205.8
[M+NH4]+ 428.217993 209.3
[M+K]+ 449.147328 199.2
[M+H-H2O]+ 393.181430 190.5
[M+HCOO]- 455.182371 221.6
[M+CH3COO]- 469.198021 228.2
[M+Na-2H]- 431.158836 199.4
[M]+ 410.18362142 203.1
[M]- 410.18471858 203.1
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

No patent data available for this compound.