| SpectraBase Compound ID | Ltn9MQEZZZW |
|---|---|
| InChI | InChI=1S/C50H75NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(53)62-50-38-34(30-48(56,45(60-6)43(50)54)44(38)61-46(55)33-26-23-22-24-27-33)49-36(58-4)29-35(52)47(32-57-3)31-51(8-2)42(49)39(50)40(59-5)41(47)49/h12-13,15-16,22-24,26-27,34-36,38-45,52,54,56H,7-11,14,17-21,25,28-32H2,1-6H3/b13-12+,16-15+/t34-,35-,36+,38-,39+,40+,41?,42?,43+,44-,45+,47+,48-,49?,50-/m1/s1 |
| InChIKey | BJOATYSXWDPNJK-SEHPSEDQSA-N |
| Mol Weight | 866.1 g/mol |
| Molecular Formula | C50H75NO11 |
| Exact Mass | 865.534012 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | UPJivuJcNM |
|---|---|
| Name | 14-Benzoyl-Aconine-8-Linoleate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C50H75NO11 |
| InChI | InChI=1S/C50H75NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(53)62-50-38-34(30-48(56,45(60-6)43(50)54)44(38)61-46(55)33-26-23-22-24-27-33)49-36(58-4)29-35(52)47(32-57-3)31-51(8-2)42(49)39(50)40(59-5)41(47)49/h12-13,15-16,22-24,26-27,34-36,38-45,52,54,56H,7-11,14,17-21,25,28-32H2,1-6H3/b13-12+,16-15+/t34-,35-,36+,38-,39+,40+,41?,42?,43+,44-,45+,47+,48-,49?,50-/m1/s1 |
| InChIKey | BJOATYSXWDPNJK-SEHPSEDQSA-N |
| Molecular Weight | 866.146 g/mol |
| SMILES | O[C@@]1([C@]2([C@@]3([C@@](C[C@]([C@]1(OC)[H])([C@@]3(OC(=O)c1ccccc1)[H])O)(C13C4[C@@]2([C@@](C3[C@](CN4CC)([C@](O)(C[C@@]1(OC)[H])[H])COC)(OC)[H])[H])[H])[H])OC(=O)CCCCCCC\C=C\C\C=C\CCCCC)[H] |
| SPLASH | splash10-0a4i-0900020000-833aa12867b610957d04 |
| Source of Spectrum | X2-57-967-1 |
| Wiley ID | 1605525 |