PubChemLite - Quinine n-oxide (C20H24N2O3)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CC[N+]3(C[C@@H]4C=C)[O-])O

InChI

InChI=1S/C20H24N2O3/c1-3-13-12-22(24)9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(25-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+,22?/m0/s1

InChIKey

WVDIZKMXQMCCAA-YFFAKUMASA-N

Compound name

(R)-[(2S,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

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]+	341.18596	176.4
[M+Na]+	363.16790	178.9
[M-H]-	339.17140	171.4
[M+NH4]+	358.21250	192.1
[M+K]+	379.14184	168.9
[M+H-H2O]+	323.17594	171.1
[M+HCOO]-	385.17688	179.8
[M+CH3COO]-	399.19253	206.4
[M+Na-2H]-	361.15335	186.1
[M]+	340.17813	174.3
[M]-	340.17923	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.18596

176.4

[M+Na]+

363.16790

178.9

[M-H]-

339.17140

171.4

[M+NH4]+

358.21250

192.1

[M+K]+

379.14184

168.9

[M+H-H2O]+

323.17594

171.1

[M+HCOO]-

385.17688

179.8

[M+CH3COO]-

399.19253

206.4

[M+Na-2H]-

361.15335

186.1

[M]+

340.17813

174.3

[M]-

340.17923

174.3

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

Quinine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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