CID 5271084

Ethyl (e,4s)-7-amino-4-benzamido-7-oxo-hept-2-enoate

Structural Information

Molecular Formula
C16H20N2O4
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C16H20N2O4/c1-2-22-15(20)11-9-13(8-10-14(17)19)18-16(21)12-6-4-3-5-7-12/h3-7,9,11,13H,2,8,10H2,1H3,(H2,17,19)(H,18,21)/b11-9+/t13-/m0/s1
InChIKey
AWFSWBKCNKQDQU-STRFDMGBSA-N
Compound name
ethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

304.1423 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.14958 173.6
[M+Na]+ 327.13152 176.2
[M-H]- 303.13502 175.6
[M+NH4]+ 322.17612 186.9
[M+K]+ 343.10546 174.2
[M+H-H2O]+ 287.13956 165.6
[M+HCOO]- 349.14050 194.9
[M+CH3COO]- 363.15615 208.2
[M+Na-2H]- 325.11697 172.7
[M]+ 304.14175 173.6
[M]- 304.14285 173.6
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