| SpectraBase Compound ID | A5p7pb3FVHn |
|---|---|
| InChI | InChI=1S/C14H16Cl6O6/c1-5(21)25-7-3-6(13(15,16)17)9(22)11(2)10(23)26-8(14(18,19)20)4-12(7,11)24/h6-9,22,24H,3-4H2,1-2H3/t6-,7-,8-,9-,11+,12+/m1/s1 |
| InChIKey | RGAVFZVCKGHBKE-FBZUMHIXSA-N |
| Mol Weight | 493.0 g/mol |
| Molecular Formula | C14H16Cl6O6 |
| Exact Mass | 489.907804 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3wSKIJzukJk |
|---|---|
| Name | Sigillin E |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C14H16Cl6O6 |
| InChI | InChI=1S/C14H16Cl6O6/c1-5(21)25-7-3-6(13(15,16)17)9(22)11(2)10(23)26-8(14(18,19)20)4-12(7,11)24/h6-9,22,24H,3-4H2,1-2H3/t6-,7-,8-,9-,11+,12+/m1/s1 |
| InChIKey | RGAVFZVCKGHBKE-FBZUMHIXSA-N |
| Instrument Name | HP 6890-5973 MSD |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/acs.jnatprod.9b01013 |
| Molecular Weight | 492.994 g/mol |
| SMILES | O[C@]1([C@@]2([C@](C[C@@](OC2=O)(C(Cl)(Cl)Cl)[H])([C@@](C[C@]1(C(Cl)(Cl)Cl)[H])(OC(C)=O)[H])O)C)[H] |
| SPLASH | splash10-000g-9050000000-da6d70452a8babebbe3d |
| Source of Spectrum | G4-83-471-3 |
| Wiley ID | 1874665 |