6-hydroxyquinine (C20H24N2O3)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C([C@@H]4C=C)O)O

InChI

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

InChIKey

ZPMAZSYGOOJJMP-IKKJZNHXSA-N

Compound name

(3R,4S,6S)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-ol

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	179.9
[M+Na]+	363.167898	183.3
[M-H]-	339.171404	175.0
[M+NH4]+	358.212503	194.4
[M+K]+	379.141838	178.2
[M+H-H2O]+	323.175940	171.3
[M+HCOO]-	385.176881	183.0
[M+CH3COO]-	399.192531	185.9
[M+Na-2H]-	361.153346	186.2
[M]+	340.17813142	180.6
[M]-	340.17922858	180.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.185956

179.9

[M+Na]+

363.167898

183.3

[M-H]-

339.171404

175.0

[M+NH4]+

358.212503

194.4

[M+K]+

379.141838

178.2

[M+H-H2O]+

323.175940

171.3

[M+HCOO]-

385.176881

183.0

[M+CH3COO]-

399.192531

185.9

[M+Na-2H]-

361.153346

186.2

[M]+

340.17813142

180.6

[M]-

340.17922858

180.6

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

6-hydroxyquinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe