10,11-dihydro-5-(3-alpha-tropanyloxy)-5h-benzo(4,5)cyclohepta(1,2-b)pyridine (C22H26N2O)

Structural Information

Molecular Formula

SMILES

CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=C(CCC5=CC=CC=C35)N=CC=C4

InChI

InChI=1S/C22H26N2O/c1-24-16-9-10-17(24)14-18(13-16)25-22-19-6-3-2-5-15(19)8-11-21-20(22)7-4-12-23-21/h2-7,12,16-18,22H,8-11,13-14H2,1H3/t16-,17+,18?,22?

InChIKey

BEGNZKAMDBZKQS-RPIYSHSISA-N

Compound name

2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene

Related CIDs

2D Structure

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]+	335.211776	181.9
[M+Na]+	357.193718	187.4
[M-H]-	333.197224	187.4
[M+NH4]+	352.238323	197.2
[M+K]+	373.167658	183.2
[M+H-H2O]+	317.201760	173.4
[M+HCOO]-	379.202701	193.6
[M+CH3COO]-	393.218351	190.3
[M+Na-2H]-	355.179166	183.6
[M]+	334.20395142	176.4
[M]-	334.20504858	176.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.211776

181.9

[M+Na]+

357.193718

187.4

[M-H]-

333.197224

187.4

[M+NH4]+

352.238323

197.2

[M+K]+

373.167658

183.2

[M+H-H2O]+

317.201760

173.4

[M+HCOO]-

379.202701

193.6

[M+CH3COO]-

393.218351

190.3

[M+Na-2H]-

355.179166

183.6

[M]+

334.20395142

176.4

[M]-

334.20504858

176.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

10,11-dihydro-5-(3-alpha-tropanyloxy)-5h-benzo(4,5)cyclohepta(1,2-b)pyridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe