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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-yl Benzoate

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-yl Benzoate
SpectraBase Compound ID 5lPMtx9KJfD
InChI InChI=1S/C34H43BrO2/c1-23(29-13-14-30-28(22-35)11-7-15-33(29,30)2)8-6-12-31(37-32(36)27-9-4-3-5-10-27)34-19-24-16-25(20-34)18-26(17-24)21-34/h3-5,9-10,22-26,29-31H,7-8,11,13-21H2,1-2H3/b28-22+/t23-,24-,25+,26-,29-,30+,31?,33-,34-/m1/s1
InChIKey FJNPMDZMTFNPFL-VZYCJULOSA-N
Mol Weight 563.6 g/mol
Molecular Formula C34H43BrO2
Exact Mass 562.244644 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 49FV5JNCuxu
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-yl Benzoate
Appearance Colorless oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C34H43BrO2
InChI InChI=1S/C34H43BrO2/c1-23(29-13-14-30-28(22-35)11-7-15-33(29,30)2)8-6-12-31(37-32(36)27-9-4-3-5-10-27)34-19-24-16-25(20-34)18-26(17-24)21-34/h3-5,9-10,22-26,29-31H,7-8,11,13-21H2,1-2H3/b28-22+/t23-,24-,25+,26-,29-,30+,31?,33-,34-/m1/s1
InChIKey FJNPMDZMTFNPFL-VZYCJULOSA-N
Ionization Type EI positive ion
Literature Reference DOI 10.1021/acs.jmedchem.8b00427
Molecular Weight 563.620 g/mol
Reported Formula C34H43BrO2
SMILES C1[C@]2(CC3(C[C@@]1(C[C@@](C2)(C3)[H])[H])C(C#CC[C@@](C)([C@]1(CC[C@@]2([C@@]1(CCC\C2=C\Br)C)[H])[H])[H])OC(c1ccccc1)=O)[H]
SPLASH splash10-000i-0902000000-4d5118003f1bb4f11754
Source of Spectrum AF-61-6669-17
Thin-Layer Chromatography Rf = 0.67 (20% EtOAc/hexanes)
Wiley ID 1871901