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]+ 411.19145 200.6
[M+Na]+ 433.17339 201.9
[M-H]- 409.17689 205.8
[M+NH4]+ 428.21799 209.3
[M+K]+ 449.14733 199.2
[M+H-H2O]+ 393.18143 190.5
[M+HCOO]- 455.18237 221.6
[M+CH3COO]- 469.19802 228.2
[M+Na-2H]- 431.15884 199.4
[M]+ 410.18362 203.1
[M]- 410.18472 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.