CID 33597

26758-53-2

Structural Information

Molecular Formula

C₂₀H₂₇NO₃

SMILES

C1CCC(C1)C(C2=CC=CC=C2)(C(=O)OC3CN4CCC3CC4)O

InChI

InChI=1S/C20H27NO3/c22-19(24-18-14-21-12-10-15(18)11-13-21)20(23,17-8-4-5-9-17)16-6-2-1-3-7-16/h1-3,6-7,15,17-18,23H,4-5,8-14H2

InChIKey

RFXCNPOWSCFJCD-UHFFFAOYSA-N

Compound name

1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 329.1991 Da
Monoisotopic Mass: 3.4
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]+	330.206376	174.5
[M+Na]+	352.188318	173.7
[M-H]-	328.191824	173.1
[M+NH4]+	347.232923	191.4
[M+K]+	368.162258	170.1
[M+H-H2O]+	312.196360	167.5
[M+HCOO]-	374.197301	179.0
[M+CH3COO]-	388.212951	180.8
[M+Na-2H]-	350.173766	179.7
[M]+	329.19855142	171.5
[M]-	329.19964858	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe