| SpectraBase Compound ID | Bv96ippFpKF |
|---|---|
| InChI | InChI=1S/C35H50O3/c1-22(6-4-8-33(38)35-19-25-14-26(20-35)16-27(15-25)21-35)29-11-12-30-28(7-5-13-34(29,30)3)10-9-24-17-31(36)23(2)32(37)18-24/h9-10,22,25-27,29-33,36-38H,2,5-7,11-21H2,1,3H3/b28-10+/t22-,25-,26+,27-,29-,30+,31-,32-,33+,34-,35-/m1/s1 |
| InChIKey | RDOXAQMJPJCGHT-TXZJOSHVSA-N |
| Mol Weight | 518.8 g/mol |
| Molecular Formula | C35H50O3 |
| Exact Mass | 518.375995 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DG3oBZz8DxV |
|---|---|
| Name | (25R)-25-(1-Adamantyl)-1a,25-dihydroxy-2-methylidene-23,23,24,24-tetradehydro-19,26,27-trinorvitamin D3 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C35H50O3 |
| InChI | InChI=1S/C35H50O3/c1-22(6-4-8-33(38)35-19-25-14-26(20-35)16-27(15-25)21-35)29-11-12-30-28(7-5-13-34(29,30)3)10-9-24-17-31(36)23(2)32(37)18-24/h9-10,22,25-27,29-33,36-38H,2,5-7,11-21H2,1,3H3/b28-10+/t22-,25-,26+,27-,29-,30+,31-,32-,33+,34-,35-/m1/s1 |
| InChIKey | RDOXAQMJPJCGHT-TXZJOSHVSA-N |
| Instrument Name | Shimazu GCMS QP-2010 PLUS |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/jm401989c |
| Molecular Weight | 518.782 g/mol |
| Reported Formula | C35H50O3 |
| SMILES | O[C@]1(C([C@@](CC(=C\C=C\2CCC[C@]3([C@]2(CC[C@@]3([C@@](CC#C[C@@](C23C[C@]4(C[C@@](C3)(C[C@@](C2)(C4)[H])[H])[H])(O)[H])(C)[H])[H])[H])C)C1)(O)[H])=C)[H] |
| SPLASH | splash10-000i-4901000000-5526c61c175460ad7bf5 |
| Source of Spectrum | AF-57-4083-4a |
| Wiley ID | 1854675 |