| SpectraBase Compound ID | 7WqC1ukjVRk |
|---|---|
| InChI | InChI=1S/C27H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23(4)26(28)21-25(22(2)3)27(24)29/h21-22H,5-20H2,1-4H3 |
| InChIKey | AMYMRDXQIGEKIF-UHFFFAOYSA-N |
| Mol Weight | 402.7 g/mol |
| Molecular Formula | C27H46O2 |
| Exact Mass | 402.349781 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Ak4NuY20CBX |
|---|---|
| Name | 6-Heptadecylthymoquinone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 402.349780719 u |
| Formula | C27H46O2 |
| InChI | InChI=1S/C27H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23(4)26(28)21-25(22(2)3)27(24)29/h21-22H,5-20H2,1-4H3 |
| InChIKey | AMYMRDXQIGEKIF-UHFFFAOYSA-N |
| Molecular Weight | 402.663 g/mol |
| SMILES | C1(C=C(C(C)C)C(=O)C(=C1C)CCCCCCCCCCCCCCCCC)=O |