PubChemLite - Bradanicline (C22H23N3O2)

Structural Information

Molecular Formula

SMILES

C1CN2CCC1[C@H]([C@@H]2CC3=CN=CC=C3)NC(=O)C4=CC5=CC=CC=C5O4

InChI

InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1

InChIKey

OXKRFEWMSWPKKV-GHTZIAJQSA-N

Compound name

N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide

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]+	362.18630	173.7
[M+Na]+	384.16824	177.2
[M-H]-	360.17174	175.4
[M+NH4]+	379.21284	188.3
[M+K]+	400.14218	172.9
[M+H-H2O]+	344.17628	163.8
[M+HCOO]-	406.17722	183.1
[M+CH3COO]-	420.19287	181.5
[M+Na-2H]-	382.15369	182.3
[M]+	361.17847	175.9
[M]-	361.17957	175.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.18630

173.7

[M+Na]+

384.16824

177.2

[M-H]-

360.17174

175.4

[M+NH4]+

379.21284

188.3

[M+K]+

400.14218

172.9

[M+H-H2O]+

344.17628

163.8

[M+HCOO]-

406.17722

183.1

[M+CH3COO]-

420.19287

181.5

[M+Na-2H]-

382.15369

182.3

[M]+

361.17847

175.9

[M]-

361.17957

175.9

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

Bradanicline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe