CID 6449059

N-(2-((4-ethoxybenzoyl)amino)-1-oxo-3-phenyl-2-propenyl)beta-alanine

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]+ 383.16014 191.6
[M+Na]+ 405.14208 199.5
[M+NH4]+ 400.18668 195.0
[M+K]+ 421.11602 195.2
[M-H]- 381.14558 192.9
[M+Na-2H]- 403.12753 195.8
[M]+ 382.15231 192.4
[M]- 382.15341 192.4
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