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 191.2
[M+Na]+ 405.14208 192.9
[M-H]- 381.14558 195.4
[M+NH4]+ 400.18668 200.4
[M+K]+ 421.11602 189.8
[M+H-H2O]+ 365.15012 181.8
[M+HCOO]- 427.15106 211.5
[M+CH3COO]- 441.16671 220.8
[M+Na-2H]- 403.12753 190.7
[M]+ 382.15231 191.3
[M]- 382.15341 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