| SpectraBase Compound ID | 7gFodr4v6vp |
|---|---|
| InChI | InChI=1S/C22H32N2O2/c1-5-6-21-20-9-7-16-13-17(26-4)8-10-18(16)19(20)11-12-22(21,3)14-23-24-15(2)25/h8,10,13-14,19-21H,5-7,9,11-12H2,1-4H3,(H,24,25)/b23-14+/t19-,20-,21+,22-/m1/s1 |
| InChIKey | ZDPDZILBGIFHHV-DTBZWVIOSA-N |
| Mol Weight | 356.5 g/mol |
| Molecular Formula | C22H32N2O2 |
| Exact Mass | 356.246378 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8wtAqSpD9yi |
|---|---|
| Name | 16,17-Seco-3-methoxyestra-1,3,5(10)-trien-17-al-hydrazone-acetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 356.246378276 u |
| Formula | C22H32N2O2 |
| InChI | InChI=1S/C22H32N2O2/c1-5-6-21-20-9-7-16-13-17(26-4)8-10-18(16)19(20)11-12-22(21,3)14-23-24-15(2)25/h8,10,13-14,19-21H,5-7,9,11-12H2,1-4H3,(H,24,25)/b23-14+/t19-,20-,21+,22-/m1/s1 |
| InChIKey | ZDPDZILBGIFHHV-DTBZWVIOSA-N |
| Molecular Weight | 356.510 g/mol |
| SMILES | [C@@]12([C@]([C@@](CCC)([H])[C@](CC2)(\C=N\NC(=O)C)C)(CCC2=C1C=CC(=C2)OC)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.926607 |