CID 31793

Amicibone

Structural Information

Molecular Formula

C₂₂H₃₁NO₃

SMILES

C1CCCN(CC1)CCC2(CCCCC2=O)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C22H31NO3/c24-20-12-6-7-13-22(20,14-17-23-15-8-1-2-9-16-23)21(25)26-18-19-10-4-3-5-11-19/h3-5,10-11H,1-2,6-9,12-18H2

InChIKey

JGAVKVSEQOCHBG-UHFFFAOYSA-N

Compound name

benzyl 1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 166
Patents: 357.2304 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	358.237676	188.4
[M+Na]+	380.219618	187.5
[M-H]-	356.223124	194.8
[M+NH4]+	375.264223	199.3
[M+K]+	396.193558	187.6
[M+H-H2O]+	340.227660	178.7
[M+HCOO]-	402.228601	201.0
[M+CH3COO]-	416.244251	211.9
[M+Na-2H]-	378.205066	187.3
[M]+	357.22985142	179.4
[M]-	357.23094858	179.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe