PubChemLite - N-benzylquininium chloride [chiral phase-transfer catalyst] (C27H31N2O2)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CC[N+]3(CC4C=C)CC5=CC=CC=C5)O

InChI

InChI=1S/C27H31N2O2/c1-3-20-18-29(17-19-7-5-4-6-8-19)14-12-21(20)15-26(29)27(30)23-11-13-28-25-10-9-22(31-2)16-24(23)25/h3-11,13,16,20-21,26-27,30H,1,12,14-15,17-18H2,2H3/q+1

InChIKey

ZWXVYWVIUDLPJE-UHFFFAOYSA-N

Compound name

(1-benzyl-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]+	416.24584	199.6
[M+Na]+	438.22778	200.9
[M-H]-	414.23128	198.2
[M+NH4]+	433.27238	212.2
[M+K]+	454.20172	188.5
[M+H-H2O]+	398.23582	189.0
[M+HCOO]-	460.23676	202.1
[M+CH3COO]-	474.25241	203.7
[M+Na-2H]-	436.21323	207.8
[M]+	415.23801	197.8
[M]-	415.23911	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.24584

199.6

[M+Na]+

438.22778

200.9

[M-H]-

414.23128

198.2

[M+NH4]+

433.27238

212.2

[M+K]+

454.20172

188.5

[M+H-H2O]+

398.23582

189.0

[M+HCOO]-

460.23676

202.1

[M+CH3COO]-

474.25241

203.7

[M+Na-2H]-

436.21323

207.8

[M]+

415.23801

197.8

[M]-

415.23911

197.8

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

N-benzylquininium chloride [chiral phase-transfer catalyst]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe