| SpectraBase Compound ID | 6nxSsP4WlQL |
|---|---|
| InChI | InChI=1S/C18H26O6/c1-3-24-17(23)10-13-9-14(20)11-16(22)18(13)15(21)8-6-4-5-7-12(2)19/h9,11-12,19-20,22H,3-8,10H2,1-2H3 |
| InChIKey | KWCIEJXMYLWALF-UHFFFAOYSA-N |
| Mol Weight | 338.4 g/mol |
| Molecular Formula | C18H26O6 |
| Exact Mass | 338.172939 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Df4G9Q84wMV |
|---|---|
| Name | (+/-)-dothiorelone A |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 338.172938551 u |
| Formula | C18H26O6 |
| InChI | InChI=1S/C18H26O6/c1-3-24-17(23)10-13-9-14(20)11-16(22)18(13)15(21)8-6-4-5-7-12(2)19/h9,11-12,19-20,22H,3-8,10H2,1-2H3 |
| InChIKey | KWCIEJXMYLWALF-UHFFFAOYSA-N |
| Molecular Weight | 338.400 g/mol |
| SMILES | C=1C(CC(=O)OCC)=C(C(=CC1O)O)C(=O)CCCCCC(C)O |