| SpectraBase Compound ID | dQkzMNGZA9 |
|---|---|
| InChI | InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
| InChIKey | PYTMYKVIJXPNBD-UHFFFAOYSA-N |
| Mol Weight | 598.09 g/mol |
| Molecular Formula | C32H36ClNO8 |
| Exact Mass | 597.212945 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LEFx5vwwTce |
|---|---|
| Name | Clomiphene citrate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 597.212944815 u |
| Formula | C32H36ClNO8 |
| InChI | InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
| InChIKey | PYTMYKVIJXPNBD-UHFFFAOYSA-N |
| Molecular Weight | 598.092 g/mol |
| SMILES | OC(CC(C(O)=O)(CC(O)=O)O)=O.C1=CC=C(C=C1)C(=C(C=1C=CC(=CC1)OCCN(CC)CC)C=1C=CC=CC1)Cl |