CID 506118

Chembl25333

Structural Information

Molecular Formula
C16H27N3O3
SMILES
CCC1CCN(CC1)[C@@H]2C=C(C[C@@H]([C@H]2NC(=O)C)N)C(=O)O
InChI
InChI=1S/C16H27N3O3/c1-3-11-4-6-19(7-5-11)14-9-12(16(21)22)8-13(17)15(14)18-10(2)20/h9,11,13-15H,3-8,17H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1
InChIKey
ZMKUNMGXTLXQDD-RRFJBIMHSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-(4-ethylpiperidin-1-yl)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.20523 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.21251 176.0
[M+Na]+ 332.19445 178.0
[M-H]- 308.19795 178.2
[M+NH4]+ 327.23905 187.6
[M+K]+ 348.16839 175.2
[M+H-H2O]+ 292.20249 167.8
[M+HCOO]- 354.20343 190.0
[M+CH3COO]- 368.21908 210.5
[M+Na-2H]- 330.17990 172.4
[M]+ 309.20468 168.1
[M]- 309.20578 168.1
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.