CID 5271075

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

Structural Information

Molecular Formula
C20H22N2O4
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)C1=CC2=CC=CC=C2C=C1
InChI
InChI=1S/C20H22N2O4/c1-2-26-19(24)12-10-17(9-11-18(21)23)22-20(25)16-8-7-14-5-3-4-6-15(14)13-16/h3-8,10,12-13,17H,2,9,11H2,1H3,(H2,21,23)(H,22,25)/b12-10+/t17-/m0/s1
InChIKey
CQGTWJIPBRVRBQ-JICACKBISA-N
Compound name
ethyl (E,4S)-7-amino-4-(naphthalene-2-carbonylamino)-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

354.15796 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16524 185.4
[M+Na]+ 377.14718 188.3
[M-H]- 353.15068 188.1
[M+NH4]+ 372.19178 197.7
[M+K]+ 393.12112 185.1
[M+H-H2O]+ 337.15522 177.1
[M+HCOO]- 399.15616 205.1
[M+CH3COO]- 413.17181 219.1
[M+Na-2H]- 375.13263 185.4
[M]+ 354.15741 186.0
[M]- 354.15851 186.0
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