852913-53-2 (C20H27N3O)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)N

InChI

InChI=1S/C20H27N3O/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20H,3,7,9-10,12,21H2,1-2H3/t13-,14-,19-,20-/m0/s1

InChIKey

HGVZOZLENNRYCV-FEBSWUBLSA-N

Compound name

(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine

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]+	326.222696	177.0
[M+Na]+	348.204638	179.6
[M-H]-	324.208144	173.7
[M+NH4]+	343.249243	192.8
[M+K]+	364.178578	174.8
[M+H-H2O]+	308.212680	167.4
[M+HCOO]-	370.213621	183.0
[M+CH3COO]-	384.229271	183.5
[M+Na-2H]-	346.190086	184.0
[M]+	325.21487142	176.9
[M]-	325.21596858	176.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.222696

177.0

[M+Na]+

348.204638

179.6

[M-H]-

324.208144

173.7

[M+NH4]+

343.249243

192.8

[M+K]+

364.178578

174.8

[M+H-H2O]+

308.212680

167.4

[M+HCOO]-

370.213621

183.0

[M+CH3COO]-

384.229271

183.5

[M+Na-2H]-

346.190086

184.0

[M]+

325.21487142

176.9

[M]-

325.21596858

176.9

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

852913-53-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe