Acetylquinine (C22H26N2O3)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]([C@@H]1C[C@H]2CCN1C[C@@H]2C=C)C3=C4C=C(C=CC4=NC=C3)OC

InChI

InChI=1S/C22H26N2O3/c1-4-15-13-24-10-8-16(15)11-21(24)22(27-14(2)25)18-7-9-23-20-6-5-17(26-3)12-19(18)20/h4-7,9,12,15-16,21-22H,1,8,10-11,13H2,2-3H3/t15-,16+,21-,22+/m0/s1

InChIKey

LBXIBQQYUBUMMK-VYXDICFBSA-N

Compound name

[(R)-[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate

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]+	367.201616	186.6
[M+Na]+	389.183558	188.7
[M-H]-	365.187064	183.4
[M+NH4]+	384.228163	200.8
[M+K]+	405.157498	184.5
[M+H-H2O]+	349.191600	176.7
[M+HCOO]-	411.192541	191.0
[M+CH3COO]-	425.208191	192.4
[M+Na-2H]-	387.169006	192.0
[M]+	366.19379142	189.1
[M]-	366.19488858	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.201616

186.6

[M+Na]+

389.183558

188.7

[M-H]-

365.187064

183.4

[M+NH4]+

384.228163

200.8

[M+K]+

405.157498

184.5

[M+H-H2O]+

349.191600

176.7

[M+HCOO]-

411.192541

191.0

[M+CH3COO]-

425.208191

192.4

[M+Na-2H]-

387.169006

192.0

[M]+

366.19379142

189.1

[M]-

366.19488858

189.1

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

Acetylquinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe