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]+ 397.13942 192.6
[M+Na]+ 419.12136 194.2
[M-H]- 395.12486 196.9
[M+NH4]+ 414.16596 201.0
[M+K]+ 435.09530 192.0
[M+H-H2O]+ 379.12940 183.3
[M+HCOO]- 441.13034 212.3
[M+CH3COO]- 455.14599 222.7
[M+Na-2H]- 417.10681 191.1
[M]+ 396.13159 192.8
[M]- 396.13269 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.