| SpectraBase Compound ID | 87v75L6wQ5N |
|---|---|
| InChI | InChI=1S/C36H52O3/c1-23(6-4-8-30(37)22-36-19-26-14-27(20-36)16-28(15-26)21-36)31-11-12-32-29(7-5-13-35(31,32)3)10-9-25-17-33(38)24(2)34(39)18-25/h9-10,23,26-28,30-34,37-39H,2,5-7,11-22H2,1,3H3/b29-10+/t23-,26-,27+,28-,30-,31-,32+,33-,34-,35-,36-/m1/s1 |
| InChIKey | UFJLHOSCLNTAFF-OLECLGHFSA-N |
| Mol Weight | 532.8 g/mol |
| Molecular Formula | C36H52O3 |
| Exact Mass | 532.391646 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 5FUdpUHpJTW |
|---|---|
| Name | (25S)-26-(1-Adamantyl)-1a,25-dihydroxy-2-methylidene-23,23,24,24-tetradehydro-19,27-dinorvitamin D3 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C36H52O3 |
| InChI | InChI=1S/C36H52O3/c1-23(6-4-8-30(37)22-36-19-26-14-27(20-36)16-28(15-26)21-36)31-11-12-32-29(7-5-13-35(31,32)3)10-9-25-17-33(38)24(2)34(39)18-25/h9-10,23,26-28,30-34,37-39H,2,5-7,11-22H2,1,3H3/b29-10+/t23-,26-,27+,28-,30-,31-,32+,33-,34-,35-,36-/m1/s1 |
| InChIKey | UFJLHOSCLNTAFF-OLECLGHFSA-N |
| Instrument Name | Shimazu GCMS QP-2010 PLUS |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/jm401989c |
| Molecular Weight | 532.809 g/mol |
| Reported Formula | C36H52O3 |
| SMILES | O[C@@]1(CC(C[C@](C1=C)(O)[H])=C\C=C/1CCC[C@]2([C@]1(CC[C@@]2([C@@](CC#C[C@](CC12C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H])(O)[H])(C)[H])[H])[H])C)[H] |
| SPLASH | splash10-002r-7901000000-314e70c2661e467948ce |
| Source of Spectrum | AF-57-4084-5b |
| Wiley ID | 1854678 |