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(5R)-(1RS)-1-{(Adamantan-1-yl)-5-[(1'R,3a'R,7a'R,E)-4'-(bromomethylene)-7a'-methyloctahydro-1H-inden-1'-yl]}hex-2-yn-1-ol

View entire compound with spectra: 1 MS (GC)

(5R)-(1RS)-1-{(Adamantan-1-yl)-5-[(1'R,3a'R,7a'R,E)-4'-(bromomethylene)-7a'-methyloctahydro-1H-inden-1'-yl]}hex-2-yn-1-ol
SpectraBase Compound ID 3Z6KiVF7KA5
InChI InChI=1S/C27H39BrO/c1-18(23-8-9-24-22(17-28)6-4-10-26(23,24)2)5-3-7-25(29)27-14-19-11-20(15-27)13-21(12-19)16-27/h17-21,23-25,29H,4-6,8-16H2,1-2H3/b22-17+/t18-,19-,20+,21-,23-,24+,25?,26-,27-/m1/s1
InChIKey QGHDEKRNYOPKCG-UPLYXRQJSA-N
Mol Weight 459.5 g/mol
Molecular Formula C27H39BrO
Exact Mass 458.218429 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 34wZ0IPMeEH
Name (5R)-(1RS)-1-{(Adamantan-1-yl)-5-[(1'R,3a'R,7a'R,E)-4'-(bromomethylene)-7a'-methyloctahydro-1H-inden-1'-yl]}hex-2-yn-1-ol
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Formula C27H39BrO
InChI InChI=1S/C27H39BrO/c1-18(23-8-9-24-22(17-28)6-4-10-26(23,24)2)5-3-7-25(29)27-14-19-11-20(15-27)13-21(12-19)16-27/h17-21,23-25,29H,4-6,8-16H2,1-2H3/b22-17+/t18-,19-,20+,21-,23-,24+,25?,26-,27-/m1/s1
InChIKey QGHDEKRNYOPKCG-UPLYXRQJSA-N
Ionization Type EI positive ion
Literature Reference DOI 10.1021/acs.jmedchem.8b00427
Molecular Weight 459.512 g/mol
Reported Formula C27H39OBr
SMILES OC(C12C[C@]3(C[C@@](C2)(C[C@](C3)(C1)[H])[H])[H])C#CC[C@@](C)([C@]1(CC[C@@]2([C@@]1(CCC\C2=C\Br)C)[H])[H])[H]
SPLASH splash10-000i-0900000000-2cf28f8aaa6db0f5b059
Source of Spectrum AF-61-6669-18
Thin-Layer Chromatography Rf = 0.6 (20% EtOAc/hexanes)
Wiley ID 1871902