| SpectraBase Compound ID | LMS6wPyG96M |
|---|---|
| InChI | InChI=1S/C47H76O3Si2/c1-32(16-14-18-43(48)47-29-35-24-36(30-47)26-37(25-35)31-47)39-21-22-40-38(17-15-23-46(39,40)9)20-19-34-27-41(49-51(10,11)44(3,4)5)33(2)42(28-34)50-52(12,13)45(6,7)8/h19-20,32,35-37,39-42H,2,15-17,21-31H2,1,3-13H3/b38-20+/t32-,35-,36+,37-,39-,40+,41-,42-,46-,47-/m1/s1 |
| InChIKey | QYIJRAKHGQWDRD-IQVFOZAKSA-N |
| Mol Weight | 745.3 g/mol |
| Molecular Formula | C47H76O3Si2 |
| Exact Mass | 744.533299 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DikqElVpcJH |
|---|---|
| Name | 25-(1-Adamantyl)-1a-hydroxy-2-methylidene-25-oxo-23,23,24,24-tetradehydro-19,26,27-trinorvitamin D3 1,3-Bis-(tert-butyldimethylsilyl)Ether |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C47H76O3Si2 |
| InChI | InChI=1S/C47H76O3Si2/c1-32(16-14-18-43(48)47-29-35-24-36(30-47)26-37(25-35)31-47)39-21-22-40-38(17-15-23-46(39,40)9)20-19-34-27-41(49-51(10,11)44(3,4)5)33(2)42(28-34)50-52(12,13)45(6,7)8/h19-20,32,35-37,39-42H,2,15-17,21-31H2,1,3-13H3/b38-20+/t32-,35-,36+,37-,39-,40+,41-,42-,46-,47-/m1/s1 |
| InChIKey | QYIJRAKHGQWDRD-IQVFOZAKSA-N |
| Instrument Name | Shimazu GCMS QP-2010 PLUS |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/jm401989c |
| Molecular Weight | 745.292 g/mol |
| Reported Formula | C47H77O3Si2 |
| SMILES | C1C2(C[C@]3(C[C@@]1(C[C@@](C2)(C3)[H])[H])[H])C(C#CC[C@]([C@]1(CC[C@@]2([C@@]1(CCC\C2=C\C=C1C[C@](C([C@@](C1)(O[Si](C(C)(C)C)(C)C)[H])=C)(O[Si](C(C)(C)C)(C)C)[H])C)[H])[H])(C)[H])=O |
| SPLASH | splash10-004i-4292003000-a1d3c74136e006f0e75b |
| Source of Spectrum | AF-57-4084-12a |
| Wiley ID | 1854673 |