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(8'Z,11'Z,14'Z)-6-(Heptadeca-8',11',14'-trienyl)thymoquinone
SpectraBase Compound ID KW45fxZHP8N
InChI InChI=1S/C27H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23(4)26(28)21-25(22(2)3)27(24)29/h6-7,9-10,12-13,21-22H,5,8,11,14-20H2,1-4H3/b7-6-,10-9-,13-12-
InChIKey BYUKCFNVUVSOGX-QNEBEIHSSA-N
Mol Weight 396.6 g/mol
Molecular Formula C27H40O2
Exact Mass 396.302831 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CQRaxHlVmiF
Name (8'Z,11'Z,14'Z)-6-(Heptadeca-8',11',14'-trienyl)thymoquinone
Comments Computed using HOSE algorithm
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Exact Mass 396.302830526 u
Formula C27H40O2
InChI InChI=1S/C27H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23(4)26(28)21-25(22(2)3)27(24)29/h6-7,9-10,12-13,21-22H,5,8,11,14-20H2,1-4H3/b7-6-,10-9-,13-12-
InChIKey BYUKCFNVUVSOGX-QNEBEIHSSA-N
Molecular Weight 396.615 g/mol
SMILES C1(C=C(C(C)C)C(=O)C(=C1C)CCCCCCC\C=C/C\C=C/C\C=C/CC)=O