| SpectraBase Compound ID | 33p8vuQbF7U |
|---|---|
| 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+/m0/s1 |
| InChIKey | XFSBVAOIAHNAPC-FHSXBOSTSA-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 | 2kOmuTjnkRM |
|---|---|
| Name | Aconitine |
| CAS Registry Number | 302-27-2 |
| Classification | Neurotoxin |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass | 645.314911326 u |
| 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+/m0/s1 |
| InChIKey | XFSBVAOIAHNAPC-FHSXBOSTSA-N |
| Ionization Type | Electron Ionization (EI) |
| Molecular Weight | 645.746 g/mol |
| Nominal Mass | 645 u |
| Quality | 958 |
| SMILES | O[C@@]1([C@@]2([C@@]3([C@@]4([C@@]([C@@]([C@@]5([C@@]6([C@@]([C@@](C[C@]46[H])(C([C@]5(O)[H])OC)O)(OC(C=4C=CC=CC4)=O)[H])[H])OC(=O)C)([C@@]3(OC)[H])[H])(N(C2)CC)[H])[C@](C1)(OC)[H])[H])COC)[H] |
| SPLASH | splash10-0a4i-2920050000-75198d7f683eedbde215 |
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Synonyms | 8-Acetoxy-3,11,18-trihydroxy-16-ethyl-1,6,19-trimethoxy-4-methoxy-methylaconitan-10-yl-\rbenzoate |
| Technique | DI/MS |
| Wiley ID | DD2024_000052 |