PubChemLite - N-benzylcinchonidinium chloride (C26H29N2O)

Structural Information

Molecular Formula

SMILES

C=CC1C[N+]2(CCC1CC2C(C3=CC=NC4=CC=CC=C34)O)CC5=CC=CC=C5

InChI

InChI=1S/C26H29N2O/c1-2-20-18-28(17-19-8-4-3-5-9-19)15-13-21(20)16-25(28)26(29)23-12-14-27-24-11-7-6-10-22(23)24/h2-12,14,20-21,25-26,29H,1,13,15-18H2/q+1

InChIKey

RTHFVUKMXCJYPA-UHFFFAOYSA-N

Compound name

(1-benzyl-5-ethenyl-1-azoniabicyclo[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]+	386.23528	190.8
[M+Na]+	408.21722	192.1
[M-H]-	384.22072	189.4
[M+NH4]+	403.26182	204.6
[M+K]+	424.19116	179.0
[M+H-H2O]+	368.22526	180.3
[M+HCOO]-	430.22620	193.8
[M+CH3COO]-	444.24185	195.3
[M+Na-2H]-	406.20267	199.9
[M]+	385.22745	187.1
[M]-	385.22855	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.23528

190.8

[M+Na]+

408.21722

192.1

[M-H]-

384.22072

189.4

[M+NH4]+

403.26182

204.6

[M+K]+

424.19116

179.0

[M+H-H2O]+

368.22526

180.3

[M+HCOO]-

430.22620

193.8

[M+CH3COO]-

444.24185

195.3

[M+Na-2H]-

406.20267

199.9

[M]+

385.22745

187.1

[M]-

385.22855

187.1

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

N-benzylcinchonidinium chloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe