CID 5271087

Ethyl (e,4s)-7-amino-7-oxo-4-[(2-phenethylbenzoyl)amino]hept-2-enoate

Structural Information

Molecular Formula
C24H28N2O4
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)C1=CC=CC=C1CCC2=CC=CC=C2
InChI
InChI=1S/C24H28N2O4/c1-2-30-23(28)17-15-20(14-16-22(25)27)26-24(29)21-11-7-6-10-19(21)13-12-18-8-4-3-5-9-18/h3-11,15,17,20H,2,12-14,16H2,1H3,(H2,25,27)(H,26,29)/b17-15+/t20-/m0/s1
InChIKey
KTIKKILJUHELGJ-UQCBTIDJSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

408.2049 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.21218 202.9
[M+Na]+ 431.19412 203.9
[M-H]- 407.19762 207.3
[M+NH4]+ 426.23872 211.5
[M+K]+ 447.16806 199.8
[M+H-H2O]+ 391.20216 192.9
[M+HCOO]- 453.20310 222.7
[M+CH3COO]- 467.21875 229.2
[M+Na-2H]- 429.17957 199.9
[M]+ 408.20435 203.4
[M]- 408.20545 203.4
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

patents stripe