CID 506117

Chembl25495

Structural Information

Molecular Formula
C15H25N3O3
SMILES
CC1CCN(CC1)[C@@H]2C=C(C[C@@H]([C@H]2NC(=O)C)N)C(=O)O
InChI
InChI=1S/C15H25N3O3/c1-9-3-5-18(6-4-9)13-8-11(15(20)21)7-12(16)14(13)17-10(2)19/h8-9,12-14H,3-7,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
InChIKey
SBDOFJJFSSZHBK-BFHYXJOUSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-(4-methylpiperidin-1-yl)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.1896 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.19688 171.6
[M+Na]+ 318.17882 174.2
[M-H]- 294.18232 174.1
[M+NH4]+ 313.22342 183.9
[M+K]+ 334.15276 171.5
[M+H-H2O]+ 278.18686 163.7
[M+HCOO]- 340.18780 186.0
[M+CH3COO]- 354.20345 207.5
[M+Na-2H]- 316.16427 168.5
[M]+ 295.18905 163.4
[M]- 295.19015 163.4
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

No patent data available for this compound.