CID 59653

102585-81-9

Structural Information

Molecular Formula

C₂₃H₂₇NO₃

SMILES

C1CC2CC(CC(C1)N2CC3COC4=CC=CC=C4O3)(C5=CC=CC=C5)O

InChI

InChI=1S/C23H27NO3/c25-23(17-7-2-1-3-8-17)13-18-9-6-10-19(14-23)24(18)15-20-16-26-21-11-4-5-12-22(21)27-20/h1-5,7-8,11-12,18-20,25H,6,9-10,13-16H2

InChIKey

KTMZFYSWBIJTHZ-UHFFFAOYSA-N

Compound name

9-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenyl-9-azabicyclo[3.3.1]nonan-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 365.1991 Da
Monoisotopic Mass: 3.9
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]+	366.206376	187.5
[M+Na]+	388.188318	190.7
[M-H]-	364.191824	193.8
[M+NH4]+	383.232923	198.3
[M+K]+	404.162258	187.3
[M+H-H2O]+	348.196360	175.7
[M+HCOO]-	410.197301	194.8
[M+CH3COO]-	424.212951	194.6
[M+Na-2H]-	386.173766	191.9
[M]+	365.19855142	181.5
[M]-	365.19964858	181.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.