PubChemLite - Euquinine (C23H28N2O4)

Structural Information

Molecular Formula

SMILES

CCOC(=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/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/t15-,16-,21-,22+/m0/s1

InChIKey

NSBRKSWSLRQPJW-WWLNLUSPSA-N

Compound name

[(R)-[(2S,4S,5R)-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	193.6
[M+Na]+	419.19412	195.0
[M-H]-	395.19762	190.1
[M+NH4]+	414.23872	206.4
[M+K]+	435.16806	191.4
[M+H-H2O]+	379.20216	183.4
[M+HCOO]-	441.20310	197.7
[M+CH3COO]-	455.21875	198.8
[M+Na-2H]-	417.17957	198.7
[M]+	396.20435	197.7
[M]-	396.20545	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.21218

193.6

[M+Na]+

419.19412

195.0

[M-H]-

395.19762

190.1

[M+NH4]+

414.23872

206.4

[M+K]+

435.16806

191.4

[M+H-H2O]+

379.20216

183.4

[M+HCOO]-

441.20310

197.7

[M+CH3COO]-

455.21875

198.8

[M+Na-2H]-

417.17957

198.7

[M]+

396.20435

197.7

[M]-

396.20545

197.7

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

Euquinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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