| SpectraBase Spectrum ID |
FvnGxE62Oos |
| Name |
Agomelatine-M 3AC |
| Classification |
Antidepressant |
| Comments |
Structure comment: Wiggly bond = unknown position of substituent |
| Copyright |
Copyright © 2023-2024 Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
387.131802013 u |
| Formula |
C20H21NO7 |
| InChI |
InChI=1S/C20H21NO7/c1-11(22)21-10-20(28-14(4)25)16-7-5-6-15-8-18(26-12(2)23)19(9-17(15)16)27-13(3)24/h5-9,20H,10H2,1-4H3,(H,21,22) |
| InChIKey |
QYQGEPNNNLOGLK-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
387.388 g/mol |
| SMILES |
c1(c(OC(C)=O)cc2c(c1)c(ccc2)C(OC(=O)C)CNC(C)=O)OC(C)=O |
| SPLASH |
splash10-000i-0932000000-4a2c368ebe4f8ace4b57 |
| 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 (O-demethyl-HO-aryl-HO-alkyl-) 3AC |
| Technique |
GC/MS |
| Wiley ID |
MMPW6e_8501 |
