Cinchonidine (C19H22N2O)

Structural Information

Molecular Formula

SMILES

C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O

InChI

InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1

InChIKey

KMPWYEUPVWOPIM-KODHJQJWSA-N

Compound name

(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

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]+	295.180496	167.0
[M+Na]+	317.162438	169.9
[M-H]-	293.165944	163.0
[M+NH4]+	312.207043	183.6
[M+K]+	333.136378	164.0
[M+H-H2O]+	277.170480	157.8
[M+HCOO]-	339.171421	171.9
[M+CH3COO]-	353.187071	173.8
[M+Na-2H]-	315.147886	175.2
[M]+	294.17267142	165.3
[M]-	294.17376858	165.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

295.180496

167.0

[M+Na]+

317.162438

169.9

[M-H]-

293.165944

163.0

[M+NH4]+

312.207043

183.6

[M+K]+

333.136378

164.0

[M+H-H2O]+

277.170480

157.8

[M+HCOO]-

339.171421

171.9

[M+CH3COO]-

353.187071

173.8

[M+Na-2H]-

315.147886

175.2

[M]+

294.17267142

165.3

[M]-

294.17376858

165.3

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

Cinchonidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe