CID 493861

Chembl51955

Structural Information

Molecular Formula
C15H24N2O4
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1OC2CCCCC2)C(=O)O)N
InChI
InChI=1S/C15H24N2O4/c1-9(18)17-14-12(16)7-10(15(19)20)8-13(14)21-11-5-3-2-4-6-11/h8,11-14H,2-7,16H2,1H3,(H,17,18)(H,19,20)/t12-,13+,14+/m0/s1
InChIKey
GRDCBQGRBJQGMO-BFHYXJOUSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-cyclohexyloxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

296.1736 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.18088 169.2
[M+Na]+ 319.16282 170.6
[M-H]- 295.16632 172.5
[M+NH4]+ 314.20742 182.3
[M+K]+ 335.13676 168.7
[M+H-H2O]+ 279.17086 161.7
[M+HCOO]- 341.17180 185.0
[M+CH3COO]- 355.18745 205.8
[M+Na-2H]- 317.14827 166.8
[M]+ 296.17305 161.4
[M]- 296.17415 161.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe