CID 44722275

3-(3-(4-acetoxy-phenyl)-2-benzoylamino-acryloylamino)-propionic acid

Structural Information

Molecular Formula
C21H20N2O6
SMILES
CC(=O)OC1=CC=C(C=C1)/C=C(/C(=O)NCCC(=O)O)\NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C21H20N2O6/c1-14(24)29-17-9-7-15(8-10-17)13-18(21(28)22-12-11-19(25)26)23-20(27)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3,(H,22,28)(H,23,27)(H,25,26)/b18-13-
InChIKey
HINITUIFBAJLRA-AQTBWJFISA-N
Compound name
3-[[(Z)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.13214 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.139416 192.6
[M+Na]+ 419.121358 194.2
[M-H]- 395.124864 196.9
[M+NH4]+ 414.165963 201.0
[M+K]+ 435.095298 192.0
[M+H-H2O]+ 379.129400 183.3
[M+HCOO]- 441.130341 212.3
[M+CH3COO]- 455.145991 222.7
[M+Na-2H]- 417.106806 191.1
[M]+ 396.13159142 192.8
[M]- 396.13268858 192.8
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.