| SpectraBase Compound ID | 2yjb3G7xAJ8 |
|---|---|
| InChI | InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 |
| InChIKey | XFSBVAOIAHNAPC-XTHSEXKGSA-N |
| Mol Weight | 645.7 g/mol |
| Molecular Formula | C34H47NO11 |
| Exact Mass | 645.314911 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3GhSBdijWVv |
|---|---|
| Name | Aconitine |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C34H47NO11 |
| InChI | InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 |
| InChIKey | XFSBVAOIAHNAPC-XTHSEXKGSA-N |
| Ionization Type | EI-B |
| Molecular Weight | 645.746 g/mol |
| SMILES | O[C@]1([C@]2(CN(C3[C@]4([C@@]2([C@]([C@@]3([C@@]2([C@]3([C@]([C@@]([C@]([C@@]2(O)[H])(OC)[H])(C[C@@]43[H])O)(OC(c2ccccc2)=O)[H])[H])OC(C)=O)[H])(OC)[H])[H])[C@](C1)(OC)[H])CC)COC)[H] |
| SPLASH | splash10-01ox-9100030000-717ddccc8db2dac34ff2 |
| Source of Spectrum | SRH-2022-5740-0 |
| Synonyms | 16-Ethyl-1,16,19-trimethoxy-4-(methoxymethyl)aconitine-3,8,10,11,18-pentol 8-acetate10-benzoate |
| Wiley ID | 1827758 |