| SpectraBase Compound ID | 2QToPI0yvMb |
|---|---|
| InChI | InChI=1S/C22H28O2/c1-5-22(24-4)13-11-20-19-8-6-15-14-16(23-3)7-9-17(15)18(19)10-12-21(20,22)2/h1,7,9,14,18-20H,6,8,10-13H2,2-4H3 |
| InChIKey | PGIAEAMVILIUFE-UHFFFAOYSA-N |
| Mol Weight | 324.46 g/mol |
| Molecular Formula | C22H28O2 |
| Exact Mass | 324.20893 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8pVMMo7cw9G |
|---|---|
| Name | 17.alpha.-Ethynylestradiol, dimethyl ether |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 324.208930140 u |
| Formula | C22H28O2 |
| InChI | InChI=1S/C22H28O2/c1-5-22(24-4)13-11-20-19-8-6-15-14-16(23-3)7-9-17(15)18(19)10-12-21(20,22)2/h1,7,9,14,18-20H,6,8,10-13H2,2-4H3 |
| InChIKey | PGIAEAMVILIUFE-UHFFFAOYSA-N |
| Molecular Weight | 324.464 g/mol |
| SMILES | C12=CC=C(C=C2CCC2C1CCC1(C2CCC1(OC)C#C)C)OC |