| SpectraBase Compound ID | 6QOSH9eCsNw |
|---|---|
| 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-XZHDXZNSSA-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 | 53g8N6v2R8I |
|---|---|
| Name | Aconitine or breakdown (to mass 500) |
| Copyright | Copyright © 2012-2024 John Wiley & Sons, Inc. Portions provided by AAFS, Toxicology Section. 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-XZHDXZNSSA-N |
| SMILES | O[C@]1([C@@]([C@@]2([C@@]([C@]3([C@@]([C@@]45[C@]6([C@](CN([C@]5([C@@]([C@@]13OC(C)=O)([C@@]6(OC)[H])[H])[H])CC)([C@@](C[C@@]4(OC)[H])(O)[H])COC)[H])([H])C2)[H])(OC(c1ccccc1)=O)[H])O)(OC)[H])[H] |
| SPLASH | splash10-0a4i-3910000000-0ea6e5a7b477d52da684 |
| Source of Spectrum | Mass Spectrometry Committee of the Toxicology Section of the American Academy of Forensic Sciences |