| SpectraBase Compound ID | 3L79mGcBJNl |
|---|---|
| InChI | InChI=1S/C48H78O3Si2/c1-33(16-14-18-40(49)32-48-29-36-24-37(30-48)26-38(25-36)31-48)41-21-22-42-39(17-15-23-47(41,42)9)20-19-35-27-43(50-52(10,11)45(3,4)5)34(2)44(28-35)51-53(12,13)46(6,7)8/h19-20,33,36-38,41-44H,2,15-17,21-32H2,1,3-13H3/b39-20+/t33-,36-,37+,38-,41-,42+,43-,44-,47-,48-/m1/s1 |
| InChIKey | NHCYFEKXHIQRGD-IHUFNNIISA-N |
| Mol Weight | 759.3 g/mol |
| Molecular Formula | C48H78O3Si2 |
| Exact Mass | 758.548949 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DtcS5duJ1dp |
|---|---|
| Name | 26-(1-Adamantyl)-1a-hydroxy-2-methylidene-25-oxo-23,23,24,24-tetradehydro-19,27-dinorvitamin D3 1,3-Bis(tertbutyldimethylsilyl)Ether |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C48H78O3Si2 |
| InChI | InChI=1S/C48H78O3Si2/c1-33(16-14-18-40(49)32-48-29-36-24-37(30-48)26-38(25-36)31-48)41-21-22-42-39(17-15-23-47(41,42)9)20-19-35-27-43(50-52(10,11)45(3,4)5)34(2)44(28-35)51-53(12,13)46(6,7)8/h19-20,33,36-38,41-44H,2,15-17,21-32H2,1,3-13H3/b39-20+/t33-,36-,37+,38-,41-,42+,43-,44-,47-,48-/m1/s1 |
| InChIKey | NHCYFEKXHIQRGD-IHUFNNIISA-N |
| Instrument Name | Shimazu GCMS QP-2010 PLUS |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/jm401989c |
| Molecular Weight | 759.319 g/mol |
| Reported Formula | C48H79O4Si2 |
| SMILES | C1C2(C[C@]3(C[C@@]1(C[C@@](C2)(C3)[H])[H])[H])CC(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 | splash10-000i-4923003000-e9f5b5b54328026b2151 |
| Source of Spectrum | AF-57-4084-12b |
| Wiley ID | 1854674 |