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(-)-Brarapadiene B
SpectraBase Compound ID 99VkyDAFTpV
InChI InChI=1S/C25H40/c1-17(2)19-10-11-23(4)12-13-24(5)14-15-25(6)18(3)8-7-9-20(25)22(24)16-21(19)23/h9,18-19,21-22H,1,7-8,10-16H2,2-6H3/t18-,19+,21-,22+,23+,24-,25-/m0/s1
InChIKey JPXGOJLXEOBSQC-VHIRJCMGSA-N
Mol Weight 340.6 g/mol
Molecular Formula C25H40
Exact Mass 340.313001 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Jgq9bfYSJqg
Name (-)-Brarapadiene B
Appearance Colorless liquid
Carrier Gas Helium
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H40
InChI InChI=1S/C25H40/c1-17(2)19-10-11-23(4)12-13-24(5)14-15-25(6)18(3)8-7-9-20(25)22(24)16-21(19)23/h9,18-19,21-22H,1,7-8,10-16H2,2-6H3/t18-,19+,21-,22+,23+,24-,25-/m0/s1
InChIKey JPXGOJLXEOBSQC-VHIRJCMGSA-N
Inlet Type Splitless
Instrument Name Agilent 7890B-5977A
Ionization Type EI
Literature Reference DOI 10.1002/anie.201711444
Molecular Weight 340.595 g/mol
Optical Rotation [a]D20 = -8.5 (c = 0.39, acetone)
Quality 767
SMILES [C@@]12([C@@](CC[C@@]3([C@@](C2)([C@](CC3)(C(C)=C)[H])[H])C)(CC[C@@]2(C1=CCC[C@@]2(C)[H])C)C)[H]
SPLASH splash10-0a6r-2951000000-3c980ae7424c2ae0f261
Source of Spectrum ACI-57-SM20-6 (DOI: 10.1002/anie.201711444)
Wiley ID 1891187