CID 506121

Chembl25549

Structural Information

Molecular Formula
C16H27N3O4
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1N2CCCCC[C@@H]2CO)C(=O)O)N
InChI
InChI=1S/C16H27N3O4/c1-10(21)18-15-13(17)7-11(16(22)23)8-14(15)19-6-4-2-3-5-12(19)9-20/h8,12-15,20H,2-7,9,17H2,1H3,(H,18,21)(H,22,23)/t12-,13+,14-,15-/m1/s1
InChIKey
IIIHFJUFPWPHFQ-LXTVHRRPSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-2-(hydroxymethyl)azepan-1-yl]cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.20016 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.20744 176.1
[M+Na]+ 348.18938 176.2
[M-H]- 324.19288 178.4
[M+NH4]+ 343.23398 185.6
[M+K]+ 364.16332 179.3
[M+H-H2O]+ 308.19742 167.8
[M+HCOO]- 370.19836 188.6
[M+CH3COO]- 384.21401 210.6
[M+Na-2H]- 346.17483 172.3
[M]+ 325.19961 165.2
[M]- 325.20071 165.2
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.