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(3.beta.,20R,24R)-3-(4-bromobenzoxy)ergost-5-ene
SpectraBase Compound ID 9WC3dxMH6Ll
InChI InChI=1S/C35H51BrO2/c1-22(2)23(3)7-8-24(4)30-15-16-31-29-14-11-26-21-28(38-33(37)25-9-12-27(36)13-10-25)17-19-34(26,5)32(29)18-20-35(30,31)6/h9-13,22-24,28-32H,7-8,14-21H2,1-6H3/t23-,24-,28+,29+,30-,31+,32+,34+,35-/m1/s1
InChIKey QBJIFORLMSXQEK-PYLUXVCXSA-N
Mol Weight 583.7 g/mol
Molecular Formula C35H51BrO2
Exact Mass 582.307244 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID E4erQ4OnkkP
Name (3.beta.,20R,24R)-3-(4-bromobenzoxy)ergost-5-ene
Appearance White powder
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 582.307243880 u
Formula C35H51BrO2
GC Column Rtx??-5MS (30 mm x 0.25 mm, film thickness 0.25 micrometer)
InChI InChI=1S/C35H51BrO2/c1-22(2)23(3)7-8-24(4)30-15-16-31-29-14-11-26-21-28(38-33(37)25-9-12-27(36)13-10-25)17-19-34(26,5)32(29)18-20-35(30,31)6/h9-13,22-24,28-32H,7-8,14-21H2,1-6H3/t23-,24-,28+,29+,30-,31+,32+,34+,35-/m1/s1
InChIKey QBJIFORLMSXQEK-PYLUXVCXSA-N
Instrument Name Shimadzu GC/MS QP-2010 SE
Ionization Type EI
Literature Reference DOI 10.1002/cbdv.202300536
Molecular Weight 583.695 g/mol
Optical Rotation [a]D21 = -15.96 (c = 0.1, CHCl3)
Quality 673
SMILES C1C[C@]2(C(C[C@]1(OC(=O)C1=CC=C(C=C1)Br)[H])=CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@](C)(CC[C@](C(C)C)(C)[H])[H])[H])[H])C)[H])[H])C
SPLASH splash10-001j-5912000000-d30df2970e3536614911
Source of Spectrum CBD-20-SM27-11 (DOI: 10.1002/cbdv.202300536)
Thin-Layer Chromatography 0.43 (hexane/AcOEt, 99:01)
Wiley ID 1909882