CID 480258

Chembl54758

Structural Information

Molecular Formula
C12H20N2O4
SMILES
CCCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C12H20N2O4/c1-3-4-18-10-6-8(12(16)17)5-9(13)11(10)14-7(2)15/h6,9-11H,3-5,13H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11+/m0/s1
InChIKey
UNJFVQQPDOQFDW-HBNTYKKESA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-propoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

256.1423 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.14958 158.8
[M+Na]+ 279.13152 163.3
[M-H]- 255.13502 160.2
[M+NH4]+ 274.17612 174.3
[M+K]+ 295.10546 162.0
[M+H-H2O]+ 239.13956 152.3
[M+HCOO]- 301.14050 178.5
[M+CH3COO]- 315.15615 199.6
[M+Na-2H]- 277.11697 158.0
[M]+ 256.14175 156.6
[M]- 256.14285 156.6
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

No patent data available for this compound.