| SpectraBase Compound ID | 2x8qOTBSYXe |
|---|---|
| InChI | InChI=1S/C26H42O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h4,6,13,17-21,24-27,31-32H,5,7-12,14-15H2,1-3H3,(H,28,29)/b6-4+,16-13+/t17-,18?,19+,20-,21?,24-,25+,26?/m0/s1 |
| InChIKey | RJGJFSVDQPCELW-UOBQXZDBSA-N |
| Mol Weight | 498.6 g/mol |
| Molecular Formula | C26H42O9 |
| Exact Mass | 498.282883 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4Mv0hF45AMj |
|---|---|
| Name | Pseudomonic acid D |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 498.282882923 u |
| Formula | C26H42O9 |
| InChI | InChI=1S/C26H42O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h4,6,13,17-21,24-27,31-32H,5,7-12,14-15H2,1-3H3,(H,28,29)/b6-4+,16-13+/t17-,18?,19+,20-,21?,24-,25+,26?/m0/s1 |
| InChIKey | RJGJFSVDQPCELW-UOBQXZDBSA-N |
| Molecular Weight | 498.613 g/mol |
| SMILES | C1(OC1C[C@]1([C@@]([C@](O)([C@@](OC1)(C\C(=C\C(=O)OCCCC\C=C\CCC(=O)O)C)[H])[H])(O)[H])[H])[C@](C(O)C)(C)[H] |