CID 506110

Chembl23009

Structural Information

Molecular Formula
C14H23N3O3
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1N2CCCCC2)C(=O)O)N
InChI
InChI=1S/C14H23N3O3/c1-9(18)16-13-11(15)7-10(14(19)20)8-12(13)17-5-3-2-4-6-17/h8,11-13H,2-7,15H2,1H3,(H,16,18)(H,19,20)/t11-,12+,13+/m0/s1
InChIKey
FVJJBGPSFGVUKN-YNEHKIRRSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-piperidin-1-ylcyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.17395 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.18123 166.9
[M+Na]+ 304.16317 168.9
[M-H]- 280.16667 169.1
[M+NH4]+ 299.20777 179.4
[M+K]+ 320.13711 166.4
[M+H-H2O]+ 264.17121 158.8
[M+HCOO]- 326.17215 181.6
[M+CH3COO]- 340.18780 203.2
[M+Na-2H]- 302.14862 165.0
[M]+ 281.17340 157.9
[M]- 281.17450 157.9
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

No patent data available for this compound.