CID 5271079

Ethyl (e,4s)-7-amino-7-oxo-4-[[(e)-3-phenylprop-2-enoyl]amino]hept-2-enoate

Structural Information

Molecular Formula
C18H22N2O4
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)/C=C/C1=CC=CC=C1
InChI
InChI=1S/C18H22N2O4/c1-2-24-18(23)13-10-15(9-11-16(19)21)20-17(22)12-8-14-6-4-3-5-7-14/h3-8,10,12-13,15H,2,9,11H2,1H3,(H2,19,21)(H,20,22)/b12-8+,13-10+/t15-/m0/s1
InChIKey
OBWMKJGUXRTZKB-IEBOVWRXSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

330.15796 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16524 181.6
[M+Na]+ 353.14718 183.7
[M-H]- 329.15068 183.2
[M+NH4]+ 348.19178 193.8
[M+K]+ 369.12112 180.6
[M+H-H2O]+ 313.15522 173.3
[M+HCOO]- 375.15616 202.4
[M+CH3COO]- 389.17181 212.7
[M+Na-2H]- 351.13263 179.7
[M]+ 330.15741 181.5
[M]- 330.15851 181.5
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