Core-hydroxyquinine (C20H24N2O3)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)NC(=O)C=C2[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O

InChI

InChI=1S/C20H24N2O3/c1-3-12-11-22-7-6-13(12)8-18(22)20(24)16-10-19(23)21-17-5-4-14(25-2)9-15(16)17/h3-5,9-10,12-13,18,20,24H,1,6-8,11H2,2H3,(H,21,23)/t12-,13-,18-,20+/m0/s1

InChIKey

FRZGROVVMXMITN-OCCRYCDCSA-N

Compound name

4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxy-1H-quinolin-2-one

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]+	341.185956	179.0
[M+Na]+	363.167898	182.6
[M-H]-	339.171404	174.1
[M+NH4]+	358.212503	193.4
[M+K]+	379.141838	176.9
[M+H-H2O]+	323.175940	170.4
[M+HCOO]-	385.176881	182.2
[M+CH3COO]-	399.192531	185.0
[M+Na-2H]-	361.153346	185.3
[M]+	340.17813142	178.9
[M]-	340.17922858	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.185956

179.0

[M+Na]+

363.167898

182.6

[M-H]-

339.171404

174.1

[M+NH4]+

358.212503

193.4

[M+K]+

379.141838

176.9

[M+H-H2O]+

323.175940

170.4

[M+HCOO]-

385.176881

182.2

[M+CH3COO]-

399.192531

185.0

[M+Na-2H]-

361.153346

185.3

[M]+

340.17813142

178.9

[M]-

340.17922858

178.9

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

Core-hydroxyquinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe