| SpectraBase Compound ID | CGR44Lg5N0F |
|---|---|
| InChI | InChI=1S/C48H80O3Si2/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/h19-20,33,36-38,40-44,49H,2,15-17,21-32H2,1,3-13H3/b39-20+/t33-,36-,37+,38-,40?,41-,42+,43-,44-,47-,48-/m1/s1 |
| InChIKey | MZGWCDBQIGDKCJ-INRABBAVSA-N |
| Mol Weight | 761.3 g/mol |
| Molecular Formula | C48H80O3Si2 |
| Exact Mass | 760.5646 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7A6XD4h2Mpo |
|---|---|
| Name | 26-(1-Adamantyl)-1a,25-dihydroxy-2-methylidene-23,23,24,24-tetradehydro-19,27-dinorvitamin D3 1,3-Bis(tertbutyldimethylsilyl)Ether |
| Copyright | Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C48H80O3Si2 |
| InChI | InChI=1S/C48H80O3Si2/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/h19-20,33,36-38,40-44,49H,2,15-17,21-32H2,1,3-13H3/b39-20+/t33-,36-,37+,38-,40?,41-,42+,43-,44-,47-,48-/m1/s1 |
| InChIKey | MZGWCDBQIGDKCJ-INRABBAVSA-N |
| Instrument Name | Shimazu GCMS QP-2010 PLUS |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/jm401989c |
| Molecular Weight | 761.335 g/mol |
| SMILES | OC(CC12C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H])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] |
| SPLASH | splash10-0079-6911101000-354a5dc3811e472f6c98 |
| Sample Comments | Epimeric mixture (1:1) |
| Source of Spectrum | AF-57-4083-9 |
| Wiley ID | 1854685 |