| SpectraBase Spectrum ID |
2lpBVQeRa53 |
| Name |
Agomelatine-m 3ac P1390 |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. 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 |
| Molecular Weight |
387.388 g/mol |
| SMILES |
C=1(C(OC(C)=O)=CC2=C(C1)C(=CC=C2)C(OC(=O)C)CNC(C)=O)OC(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.934133 |
