CID 1753703

4-(2-benzoylamino-3-phenyl-acryloylamino)-butyric acid

Structural Information

Molecular Formula
C20H20N2O4
SMILES
C1=CC=C(C=C1)/C=C(/C(=O)NCCCC(=O)O)\NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C20H20N2O4/c23-18(24)12-7-13-21-20(26)17(14-15-8-3-1-4-9-15)22-19(25)16-10-5-2-6-11-16/h1-6,8-11,14H,7,12-13H2,(H,21,26)(H,22,25)(H,23,24)/b17-14-
InChIKey
PJOGIXPQIREQTD-VKAVYKQESA-N
Compound name
4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

352.1423 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14958 184.3
[M+Na]+ 375.13152 185.8
[M-H]- 351.13502 188.3
[M+NH4]+ 370.17612 194.5
[M+K]+ 391.10546 182.0
[M+H-H2O]+ 335.13956 175.2
[M+HCOO]- 397.14050 204.7
[M+CH3COO]- 411.15615 214.4
[M+Na-2H]- 373.11697 184.8
[M]+ 352.14175 182.2
[M]- 352.14285 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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