| SpectraBase Compound ID | FEw61UcSiEF |
|---|---|
| InChI | InChI=1S/C33H47NO9/c1-7-34-16-30(17-38-2)14-13-20(39-3)32-19-15-31(37)27(43-29(36)18-11-9-8-10-12-18)21(19)33(42-6,26(35)28(31)41-5)22(25(32)34)23(40-4)24(30)32/h8-12,19-28,35,37H,7,13-17H2,1-6H3/t19?,20-,21?,22?,23?,24?,25?,26?,27+,28-,30-,31+,32-,33+/m0/s1 |
| InChIKey | WXQMJWAPTHUPHW-CUKDJGHVSA-N |
| Mol Weight | 601.7 g/mol |
| Molecular Formula | C33H47NO9 |
| Exact Mass | 601.325082 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 8mbSsDab0vi |
|---|---|
| Name | 8-Deacetyl-3-Deoxy-8-O-Methyl -Aconitine |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C33H47NO9 |
| InChI | InChI=1S/C33H47NO9/c1-7-34-16-30(17-38-2)14-13-20(39-3)32-19-15-31(37)27(43-29(36)18-11-9-8-10-12-18)21(19)33(42-6,26(35)28(31)41-5)22(25(32)34)23(40-4)24(30)32/h8-12,19-28,35,37H,7,13-17H2,1-6H3/t19?,20-,21?,22?,23?,24?,25?,26?,27+,28-,30-,31+,32-,33+/m0/s1 |
| InChIKey | WXQMJWAPTHUPHW-CUKDJGHVSA-N |
| Molecular Weight | 601.737 g/mol |
| SMILES | OC1[C@@]([C@@]2([C@@](C3C([C@@]45C6[C@](CN(C5C([C@@]13OC)C6OC)CC)(CC[C@@]4(OC)[H])COC)C2)(OC(=O)c1ccccc1)[H])O)(OC)[H] |
| SPLASH | splash10-00di-0000090000-6bf95259638a7f1e5443 |
| Source of Spectrum | X2-52-724-14 |
| Wiley ID | 1603152 |