PubChemLite - Quinine ethyl carbonate (C23H28N2O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)OC(C1CC2CCN1CC2C=C)C3=C4C=C(C=CC4=NC=C3)OC

InChI

InChI=1S/C23H28N2O4/c1-4-15-14-25-11-9-16(15)12-21(25)22(29-23(26)28-5-2)18-8-10-24-20-7-6-17(27-3)13-19(18)20/h4,6-8,10,13,15-16,21-22H,1,5,9,11-12,14H2,2-3H3

InChIKey

NSBRKSWSLRQPJW-UHFFFAOYSA-N

Compound name

[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate

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]+	397.21218	192.3
[M+Na]+	419.19412	203.4
[M+NH4]+	414.23872	200.3
[M+K]+	435.16806	195.8
[M-H]-	395.19762	191.2
[M+Na-2H]-	417.17957	189.8
[M]+	396.20435	193.4
[M]-	396.20545	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.21218

192.3

[M+Na]+

419.19412

203.4

[M+NH4]+

414.23872

200.3

[M+K]+

435.16806

195.8

[M-H]-

395.19762

191.2

[M+Na-2H]-

417.17957

189.8

[M]+

396.20435

193.4

[M]-

396.20545

193.4

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

Quinine ethyl carbonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe