| SpectraBase Compound ID | FlEmsAvXMQQ |
|---|---|
| InChI | InChI=1S/C41H62O8/c1-23(2)29-20-32(42)26(5)12-10-11-24(3)18-33(43)30-19-28(7)38-31(41(30,22-34(29)44)39(46)48-9)17-25(4)13-15-36-27(6)14-16-37(49-36)40(8,47)21-35(38)45/h17,23-24,26,29-31,35-37,45,47H,6,10-16,18-22H2,1-5,7-9H3/b25-17+/t24-,26+,29-,30+,31-,35-,36-,37+,40-,41+/m1/s1 |
| InChIKey | SFVYFUUICYPZNM-DZSNDLDBSA-N |
| Mol Weight | 682.9 g/mol |
| Molecular Formula | C41H62O8 |
| Exact Mass | 682.444469 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 4dAWdsKxzn9 |
|---|---|
| Name | Ximaolide E |
| Appearance | Colorless needles |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C41H62O8 |
| InChI | InChI=1S/C41H62O8/c1-23(2)29-20-32(42)26(5)12-10-11-24(3)18-33(43)30-19-28(7)38-31(41(30,22-34(29)44)39(46)48-9)17-25(4)13-15-36-27(6)14-16-37(49-36)40(8,47)21-35(38)45/h17,23-24,26,29-31,35-37,45,47H,6,10-16,18-22H2,1-5,7-9H3/b25-17+/t24-,26+,29-,30+,31-,35-,36-,37+,40-,41+/m1/s1 |
| InChIKey | SFVYFUUICYPZNM-DZSNDLDBSA-N |
| Instrument Name | Finnigan-MAT-95 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np060220b |
| Molecular Weight | 682.939 g/mol |
| Optical Rotation | [a]D20 = +38.4 (c = 0.31, CHCl3) |
| Reported Formula | C41H62O8 |
| SMILES | O[C@]1(C=2[C@@](\C=C\(CC[C@@]3(C(CC[C@@]([C@@](C1)(O)C)(O3)[H])=C)[H])C)([C@]1([C@@](CC2C)(C(C[C@@](CCC[C@@](C(C[C@@](C(C1)=O)(C(C)C)[H])=O)(C)[H])(C)[H])=O)[H])C(OC)=O)[H])[H] |
| SPLASH | splash10-05o9-9452014000-198c6697a89c437f22d4 |
| Source of Spectrum | G4-70-1165-6 |
| Wiley ID | 1874556 |