CID 133065

Beta-pct

Structural Information

Molecular Formula

C₂₁H₃₁NO₂

SMILES

CN1C2CCC1C(CC2)OCC(C3CCCC3)(C4=CC=CC=C4)O

InChI

InChI=1S/C21H31NO2/c1-22-18-11-13-19(22)20(14-12-18)24-15-21(23,17-9-5-6-10-17)16-7-3-2-4-8-16/h2-4,7-8,17-20,23H,5-6,9-15H2,1H3

InChIKey

JFAVRSZLHCCUEK-UHFFFAOYSA-N

Compound name

1-cyclopentyl-2-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)oxy]-1-phenylethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3
Patents: 329.23547 Da
Monoisotopic Mass: 3.8
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]+	330.242746	182.9
[M+Na]+	352.224688	184.6
[M-H]-	328.228194	187.7
[M+NH4]+	347.269293	199.2
[M+K]+	368.198628	180.1
[M+H-H2O]+	312.232730	175.5
[M+HCOO]-	374.233671	194.7
[M+CH3COO]-	388.249321	191.0
[M+Na-2H]-	350.210136	181.1
[M]+	329.23492142	177.4
[M]-	329.23601858	177.4

Literature stripe

literature stripe

Patent stripe

patents stripe