| SpectraBase Compound ID | HxnTVJIkZPC |
|---|---|
| InChI | InChI=1S/C19H22N2O9/c1-9-6-10(27-2)7-11(28-3)14(9)18(25)30-16-12(8-22)29-17(15(16)24)21-5-4-13(23)20-19(21)26/h4-7,12,15-17,22,24H,8H2,1-3H3,(H,20,23,26)/t12-,15-,16-,17-/m1/s1 |
| InChIKey | LQYPUZKOEZWGBX-BASLNEPJSA-N |
| Mol Weight | 422.39 g/mol |
| Molecular Formula | C19H22N2O9 |
| Exact Mass | 422.13253 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7zddkEB0Ccn |
|---|---|
| Name | Kipukasin D |
| Appearance | Colorless glass |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C19H22N2O9 |
| InChI | InChI=1S/C19H22N2O9/c1-9-6-10(27-2)7-11(28-3)14(9)18(25)30-16-12(8-22)29-17(15(16)24)21-5-4-13(23)20-19(21)26/h4-7,12,15-17,22,24H,8H2,1-3H3,(H,20,23,26)/t12-,15-,16-,17-/m1/s1 |
| InChIKey | LQYPUZKOEZWGBX-BASLNEPJSA-N |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np070241l |
| Molecular Weight | 422.390 g/mol |
| Optical Rotation | [a]25D = -27 (c = 0.19, MeOH) |
| Reported Formula | C19H22N2O9 |
| SMILES | OC[C@@]1([C@]([C@]([C@](N2C(NC(C=C2)=O)=O)(O1)[H])(O)[H])(OC(c1c(cc(cc1OC)OC)C)=O)[H])[H] |
| SPLASH | splash10-0002-0903100000-99e6f7bc7e3b75592bf7 |
| Source of Spectrum | G4-70-1311-4 |
| Wiley ID | 1874630 |