| SpectraBase Compound ID | 5CrA2oyMeuM |
|---|---|
| InChI | InChI=1S/C22H32O8/c1-13-10-16-11-19(25)30-21(16)22(27-4)18(29-15(3)23)12-20(26)28-14(2)8-6-5-7-9-17(13)24/h5-7,9,13-14,16,18-19,21-22,25H,8,10-12H2,1-4H3/b6-5+,9-7+/t13-,14-,16-,18-,19?,21+,22+/m1/s1 |
| InChIKey | JBTRLTRQFJMQGT-ONRKLMDLSA-N |
| Mol Weight | 424.5 g/mol |
| Molecular Formula | C22H32O8 |
| Exact Mass | 424.209718 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Lbbkih2T62Q |
|---|---|
| Name | Carbonolide B hemiacetal |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 424.209717982 u |
| Formula | C22H32O8 |
| InChI | InChI=1S/C22H32O8/c1-13-10-16-11-19(25)30-21(16)22(27-4)18(29-15(3)23)12-20(26)28-14(2)8-6-5-7-9-17(13)24/h5-7,9,13-14,16,18-19,21-22,25H,8,10-12H2,1-4H3/b6-5+,9-7+/t13-,14-,16-,18-,19?,21+,22+/m1/s1 |
| InChIKey | JBTRLTRQFJMQGT-ONRKLMDLSA-N |
| Molecular Weight | 424.490 g/mol |
| SMILES | [C@@]12([C@]([C@@](CC(O[C@@](C\C=C\C=C\C([C@@](C[C@@]2(CC(O1)O)[H])(C)[H])=O)(C)[H])=O)(OC(=O)C)[H])(OC)[H])[H] |