CID 6449063

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

Structural Information

Molecular Formula
C23H26N2O5
SMILES
CC(C)COC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=CC=C2)/C(=O)NCCC(=O)O
InChI
InChI=1S/C23H26N2O5/c1-16(2)15-30-19-10-8-18(9-11-19)22(28)25-20(14-17-6-4-3-5-7-17)23(29)24-13-12-21(26)27/h3-11,14,16H,12-13,15H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/b20-14-
InChIKey
SWWAGURWRVZPNE-ZHZULCJRSA-N
Compound name
3-[[(Z)-2-[[4-(2-methylpropoxy)benzoyl]amino]-3-phenylprop-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.18417 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.19145 199.5
[M+Na]+ 433.17339 206.7
[M+NH4]+ 428.21799 202.4
[M+K]+ 449.14733 202.7
[M-H]- 409.17689 200.6
[M+Na-2H]- 431.15884 203.0
[M]+ 410.18362 200.1
[M]- 410.18472 200.1
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.