CID 506112

Chembl22350

Structural Information

Molecular Formula
C16H27N3O3
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1N2CCCCCCC2)C(=O)O)N
InChI
InChI=1S/C16H27N3O3/c1-11(20)18-15-13(17)9-12(16(21)22)10-14(15)19-7-5-3-2-4-6-8-19/h10,13-15H,2-9,17H2,1H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1
InChIKey
HEXKMBDBYKKIII-RRFJBIMHSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-(azocan-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

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.21251 165.7
[M+Na]+ 332.19445 168.2
[M-H]- 308.19795 167.0
[M+NH4]+ 327.23905 171.1
[M+K]+ 348.16839 168.0
[M+H-H2O]+ 292.20249 161.1
[M+HCOO]- 354.20343 171.9
[M+CH3COO]- 368.21908 233.2
[M+Na-2H]- 330.17990 162.5
[M]+ 309.20468 161.6
[M]- 309.20578 161.6
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.