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Mesembrine
SpectraBase Compound ID 78QhfjVha4A
InChI InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16-,17-/m1/s1
InChIKey DAHIQPJTGIHDGO-IAGOWNOFSA-N
Mol Weight 289.38 g/mol
Molecular Formula C17H23NO3
Exact Mass 289.167794 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5XZMVzrxELQ
Name Mesembrine
CAS Registry Number 24880-43-1
Classification Serotonin reuptake inhibitor (SRI)
Comments Spectrum verified by independent measurements in external laboratories
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 289.167793602 u
Formula C17H23NO3
InChI InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16-,17-/m1/s1
InChIKey DAHIQPJTGIHDGO-IAGOWNOFSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 289.375 g/mol
Nominal Mass 289 u
Quality 990
Retention Index 2304
SMILES [C@]12([C@](N(CC2)C)(CC(CC1)=O)[H])C1=CC(=C(C=C1)OC)OC
SPLASH splash10-014r-6690000000-8e3b46ba4210ab749754
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms (3aS,7aS)-3a-(3,4-Dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
Technique GC/MS
Wiley ID DD2024_001933