SpectraBase Spectrum ID |
JGo2aiw8D3o |
Name |
Quinine AC |
CAS Registry Number |
18797-86-9 |
Classification |
Pharmaceutical drug derivative |
Comments |
Spectrum verified by independent measurements in external laboratories |
Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
Exact Mass |
366.194342702 u |
Formula |
C22H26N2O3 |
InChI |
InChI=1S/C22H26N2O3/c1-4-15-13-24-10-8-16(15)11-21(24)22(27-14(2)25)18-7-9-23-20-6-5-17(26-3)12-19(18)20/h4-7,9,12,15-16,21-22H,1,8,10-11,13H2,2-3H3/t15-,16-,21-,22-/m1/s1 |
InChIKey |
LBXIBQQYUBUMMK-AHWCRGGASA-N |
Ionization Type |
Electron Ionization (EI) |
Molecular Weight |
366.461 g/mol |
Nominal Mass |
366 u |
Quality |
995 |
Retention Index |
3015 |
SMILES |
[C@]1([C@@](C=2C=3C(=CC=C(C3)OC)N=CC2)(OC(=O)C)[H])(N2C[C@]([C@@](C1)(CC2)[H])(C=C)[H])[H] |
SPLASH |
splash10-000i-3900000000-343b36c47056820f7618 |
Source of Spectrum |
DigiLab GmbH (C) 2024 |
Synonyms |
((5R)-5-ethenyl-1-azabicyclo[2.2.2]oct-2-yl)(6-methoxyquinolin-4-yl)methyl acetate |
Technique |
GC/MS |
Wiley ID |
DD2024_033151 |