PubChemLite - O-allyl-n-benzylcinchonidinium bromide (C29H33N2O)

Structural Information

Molecular Formula

SMILES

C=CCO[C@@H]([C@@H]1C[C@@H]2CC[N+]1(C[C@@H]2C=C)CC3=CC=CC=C3)C4=CC=NC5=CC=CC=C45

InChI

InChI=1S/C29H33N2O/c1-3-18-32-29(26-14-16-30-27-13-9-8-12-25(26)27)28-19-24-15-17-31(28,21-23(24)4-2)20-22-10-6-5-7-11-22/h3-14,16,23-24,28-29H,1-2,15,17-21H2/q+1/t23-,24-,28-,29+,31?/m0/s1

InChIKey

YHNOHNGXUABVNJ-DGBCZVPESA-N

Compound name

4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline

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]+	426.26656	203.8
[M+Na]+	448.24850	204.2
[M-H]-	424.25200	202.8
[M+NH4]+	443.29310	216.3
[M+K]+	464.22244	190.6
[M+H-H2O]+	408.25654	192.0
[M+HCOO]-	470.25748	207.1
[M+CH3COO]-	484.27313	207.4
[M+Na-2H]-	446.23395	211.3
[M]+	425.25873	201.5
[M]-	425.25983	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.26656

203.8

[M+Na]+

448.24850

204.2

[M-H]-

424.25200

202.8

[M+NH4]+

443.29310

216.3

[M+K]+

464.22244

190.6

[M+H-H2O]+

408.25654

192.0

[M+HCOO]-

470.25748

207.1

[M+CH3COO]-

484.27313

207.4

[M+Na-2H]-

446.23395

211.3

[M]+

425.25873

201.5

[M]-

425.25983

201.5

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

O-allyl-n-benzylcinchonidinium bromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe