| SpectraBase Compound ID | Dr6Sz5TzXNP |
|---|---|
| InChI | InChI=1S/C22H30O3/c1-23-20(13-10-19-11-16-22(25-3)17-12-19)7-5-4-6-18-8-14-21(24-2)15-9-18/h8-9,11-12,14-17,20H,4-7,10,13H2,1-3H3 |
| InChIKey | XWXMQVGVZFLDKZ-UHFFFAOYSA-N |
| Mol Weight | 342.48 g/mol |
| Molecular Formula | C22H30O3 |
| Exact Mass | 342.219495 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IlLLTsgMN2a |
|---|---|
| Name | Centrolobol, trimethyl ether |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 342.219494823 u |
| Formula | C22H30O3 |
| InChI | InChI=1S/C22H30O3/c1-23-20(13-10-19-11-16-22(25-3)17-12-19)7-5-4-6-18-8-14-21(24-2)15-9-18/h8-9,11-12,14-17,20H,4-7,10,13H2,1-3H3 |
| InChIKey | XWXMQVGVZFLDKZ-UHFFFAOYSA-N |
| Molecular Weight | 342.479 g/mol |
| SMILES | COC=1C=CC(CCCCC(OC)CCC2=CC=C(OC)C=C2)=CC1 |