PubChemLite - Quinine, n-butylchloride (C24H33N2O2)

Structural Information

Molecular Formula

SMILES

CCCC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C

InChI

InChI=1S/C24H33N2O2/c1-4-6-12-26-13-10-18(17(5-2)16-26)14-23(26)24(27)20-9-11-25-22-8-7-19(28-3)15-21(20)22/h5,7-9,11,15,17-18,23-24,27H,2,4,6,10,12-14,16H2,1,3H3/q+1/t17?,18?,23-,24+,26?/m1/s1

InChIKey

IOIIHLSUNDZPAT-RBWSGXHASA-N

Compound name

(S)-[(2R)-1-butyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

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]+	382.26148	194.3
[M+Na]+	404.24342	196.1
[M-H]-	380.24692	189.9
[M+NH4]+	399.28802	209.2
[M+K]+	420.21736	184.5
[M+H-H2O]+	364.25146	186.2
[M+HCOO]-	426.25240	196.6
[M+CH3COO]-	440.26805	218.6
[M+Na-2H]-	402.22887	202.0
[M]+	381.25365	194.3
[M]-	381.25475	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.26148

194.3

[M+Na]+

404.24342

196.1

[M-H]-

380.24692

189.9

[M+NH4]+

399.28802

209.2

[M+K]+

420.21736

184.5

[M+H-H2O]+

364.25146

186.2

[M+HCOO]-

426.25240

196.6

[M+CH3COO]-

440.26805

218.6

[M+Na-2H]-

402.22887

202.0

[M]+

381.25365

194.3

[M]-

381.25475

194.3

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

Quinine, n-butylchloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe