| SpectraBase Compound ID | F5ukXhQf1TR |
|---|---|
| InChI | InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19+,20+,21-,22+,23-,24-,25-,26-,27?,28+,30+,31-,32+,33-/m0/s1 |
| InChIKey | XUHJBXVYNBQQBD-CXQIAUGJSA-N |
| Mol Weight | 631.7 g/mol |
| Molecular Formula | C33H45NO11 |
| Exact Mass | 631.299261 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | FKTKR6zItOF |
|---|---|
| Name | Mesaconitine |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C33H45NO11 |
| InChI | InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19+,20+,21-,22+,23-,24-,25-,26-,27?,28+,30+,31-,32+,33-/m0/s1 |
| InChIKey | XUHJBXVYNBQQBD-CXQIAUGJSA-N |
| Ionization Type | EI-B |
| Molecular Weight | 631.719 g/mol |
| SMILES | O[C@@]1(C[C@]([C@@]23[C@@]4([C@]([C@@]5([C@]([C@]([C@@]6(C[C@]3([C@]5(C6OC(=O)c3ccccc3)[H])[H])O)(OC)[H])(O)[H])OC(C)=O)([C@@]([C@]2([C@@]1(COC)CN4C)[H])(OC)[H])[H])[H])(OC)[H])[H] |
| SPLASH | splash10-0f6x-9100032000-cd01451a476f423b5d42 |
| Source of Spectrum | SRH-2022-10584-0 |
| Wiley ID | 1832198 |