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Agomelatine-M isomer-1 2AC
SpectraBase Compound ID 6dH1vbyLqfT
InChI InChI=1S/C19H21NO6/c1-11(21)20-6-5-14-7-16(25-12(2)22)8-15-9-19(26-13(3)23)18(24-4)10-17(14)15/h7-10H,5-6H2,1-4H3,(H,20,21)
InChIKey NLJIDMUDZIHFRO-UHFFFAOYSA-N
Mol Weight 359.38 g/mol
Molecular Formula C19H21NO6
Exact Mass 359.136887 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID ISLty9HYlUO
Name Agomelatine-M isomer-2 2AC
Classification Antidepressant
Comments Structure comment: Wiggly bond = unknown position of substituent
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Exact Mass 359.136887394 u
Formula C19H21NO6
InChI InChI=1S/C19H21NO6/c1-11(21)20-6-5-14-7-16(25-12(2)22)8-15-9-19(26-13(3)23)18(24-4)10-17(14)15/h7-10H,5-6H2,1-4H3,(H,20,21)
InChIKey NLJIDMUDZIHFRO-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 359.378 g/mol
SMILES c1(cc2c(cc1OC(C)=O)cc(cc2CCNC(=O)C)OC(C)=O)OC
SPLASH splash10-014i-1693000000-b937d9146f3d9628fb0f
Sample Comments The MMPW Reference Handbook and associated Tables are attached to Record #1, under the Attachments tab. Refer to these references for an explanation of the Sample Preparation Procedure "Detected" abbreviations, as well as other relevant information pertaining to this database.
Sample Preparation Procedure Detected: U+UHYAC
Source of Spectrum H.H.Maurer, M.Meyer, K.Pfleger, A.A. Weber / University of Saarland, D-66424 Homburg Germany
Synonyms Agomelatine-M (di-HO-aryl-) isomer-2 2AC
Technique GC/MS
Wiley ID MMPW6e_8500