CID 170455262

Ethyl (4r,5s)-4-acetamido-5-amino-3-oxocyclohexene-1-carboxylate

Structural Information

Molecular Formula
C11H16N2O4
SMILES
CCOC(=O)C1=CC(=O)[C@@H]([C@H](C1)N)NC(=O)C
InChI
InChI=1S/C11H16N2O4/c1-3-17-11(16)7-4-8(12)10(9(15)5-7)13-6(2)14/h5,8,10H,3-4,12H2,1-2H3,(H,13,14)/t8-,10+/m0/s1
InChIKey
NJJSRASEKMWZRW-WCBMZHEXSA-N
Compound name
ethyl (4R,5S)-4-acetamido-5-amino-3-oxocyclohexene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.11101 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.118286 152.6
[M+Na]+ 263.100228 158.3
[M-H]- 239.103734 155.6
[M+NH4]+ 258.144833 169.4
[M+K]+ 279.074168 157.5
[M+H-H2O]+ 223.108270 146.2
[M+HCOO]- 285.109211 174.4
[M+CH3COO]- 299.124861 197.4
[M+Na-2H]- 261.085676 152.9
[M]+ 240.11046142 151.2
[M]- 240.11155858 151.2
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.