| SpectraBase Compound ID | 6WBpqkbLyER |
|---|---|
| InChI | InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12?,13?,14-,15-,16?,17-,18-,19?,20+,21-,22+,23-,24+,25-/m1/s1 |
| InChIKey | SQMGCPHFHQGPIF-VXBXAILYSA-N |
| Mol Weight | 499.6 g/mol |
| Molecular Formula | C25H41NO9 |
| Exact Mass | 499.278132 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Jdm0dEKqPLc |
|---|---|
| Name | Aconine |
| CAS Registry Number | 509-20-6 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C25H41NO9 |
| InChI | InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12?,13?,14-,15-,16?,17-,18-,19?,20+,21-,22+,23-,24+,25-/m1/s1 |
| InChIKey | SQMGCPHFHQGPIF-VXBXAILYSA-N |
| Molecular Weight | 499.601 g/mol |
| SMILES | OC1[C@]2([C@@]3([C@]45[C@]6([C@]([C@]2([C@]([C@]([C@]1(C3)O)(OC)[H])(O)[H])O)(C([C@@]5([C@](CN6CC)(C(CC4OC)O)COC)[H])OC)[H])[H])[H])[H] |
| SPLASH | splash10-014i-0000900000-bde2c034d347a293ec0e |
| Source of Spectrum | X4-21-498-0 |
| Synonyms | 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol |
| Wiley ID | 1585841 |