CID 6449057

172798-51-5

Structural Information

Molecular Formula
C16H20N2O5
SMILES
CC(=O)N/C(=C\C1=CC=C(C=C1)OC)/C(=O)NCCCC(=O)O
InChI
InChI=1S/C16H20N2O5/c1-11(19)18-14(16(22)17-9-3-4-15(20)21)10-12-5-7-13(23-2)8-6-12/h5-8,10H,3-4,9H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/b14-10-
InChIKey
LFDJYSKWAKCDIQ-UVTDQMKNSA-N
Compound name
4-[[(Z)-2-acetamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.1372 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14448 175.3
[M+Na]+ 343.12642 178.2
[M-H]- 319.12992 176.7
[M+NH4]+ 338.17102 187.6
[M+K]+ 359.10036 176.5
[M+H-H2O]+ 303.13446 167.5
[M+HCOO]- 365.13540 195.9
[M+CH3COO]- 379.15105 209.9
[M+Na-2H]- 341.11187 174.5
[M]+ 320.13665 176.2
[M]- 320.13775 176.2
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.