CID 6449059

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

Structural Information

Molecular Formula
C21H22N2O5
SMILES
CCOC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=CC=C2)/C(=O)NCCC(=O)O
InChI
InChI=1S/C21H22N2O5/c1-2-28-17-10-8-16(9-11-17)20(26)23-18(14-15-6-4-3-5-7-15)21(27)22-13-12-19(24)25/h3-11,14H,2,12-13H2,1H3,(H,22,27)(H,23,26)(H,24,25)/b18-14-
InChIKey
BQSQOFVZGRKIHC-JXAWBTAJSA-N
Compound name
3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

382.15286 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.160136 191.2
[M+Na]+ 405.142078 192.9
[M-H]- 381.145584 195.4
[M+NH4]+ 400.186683 200.4
[M+K]+ 421.116018 189.8
[M+H-H2O]+ 365.150120 181.8
[M+HCOO]- 427.151061 211.5
[M+CH3COO]- 441.166711 220.8
[M+Na-2H]- 403.127526 190.7
[M]+ 382.15231142 191.3
[M]- 382.15340858 191.3
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