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(+)-Brassitetraene A
SpectraBase Compound ID CFO74pBnq8j
InChI InChI=1S/C25H40/c1-19(2)23-16-18-25(6)17-15-22(5)12-8-10-20(3)9-7-11-21(4)13-14-24(23)25/h10-11,15,23-24H,1,7-9,12-14,16-18H2,2-6H3/b20-10+,21-11+,22-15+/t23-,24+,25+/m1/s1
InChIKey OOAGNDVPNQTUHH-PNWBJGBJSA-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 1dTC0E9nk0
Name (+)-Brassitetraene A
Appearance Colorless liquid
Carrier Gas Helium
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H40
InChI InChI=1S/C25H40/c1-19(2)23-16-18-25(6)17-15-22(5)12-8-10-20(3)9-7-11-21(4)13-14-24(23)25/h10-11,15,23-24H,1,7-9,12-14,16-18H2,2-6H3/b20-10+,21-11+,22-15+/t23-,24+,25+/m1/s1
InChIKey OOAGNDVPNQTUHH-PNWBJGBJSA-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 = +71.1 (c = 0.96, acetone)
Quality 814
SMILES C1\C=C\(CC\C=C\(CC[C@@]2([C@@](C\C=C\(C1)C)(CC[C@@]2(C(=C)C)[H])C)[H])C)C
SPLASH splash10-06ef-6900000000-e3ef2ea203b56d5097ad
Source of Spectrum ACI-57-SM20-2a (DOI: 10.1002/anie.201711444)
Wiley ID 1891181