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Isonipecotic acid, N-(2,4-difluorobenzoyl)-, hexadecyl ester

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Isonipecotic acid, N-(2,4-difluorobenzoyl)-, hexadecyl ester
SpectraBase Compound ID 82Pqp63RSlc
InChI InChI=1S/C29H45F2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-35-29(34)24-18-20-32(21-19-24)28(33)26-17-16-25(30)23-27(26)31/h16-17,23-24H,2-15,18-22H2,1H3
InChIKey JEERAJWQAYOOJT-UHFFFAOYSA-N
Mol Weight 493.7 g/mol
Molecular Formula C29H45F2NO3
Exact Mass 493.336751 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CdBu8vPYviX
Name Isonipecotic acid, N-(2,4-difluorobenzoyl)-, hexadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 493.336750636 u
Formula C29H45F2NO3
InChI InChI=1S/C29H45F2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-35-29(34)24-18-20-32(21-19-24)28(33)26-17-16-25(30)23-27(26)31/h16-17,23-24H,2-15,18-22H2,1H3
InChIKey JEERAJWQAYOOJT-UHFFFAOYSA-N
Molecular Weight 493.680 g/mol
SMILES CCCCCCCCCCCCCCCCOC(C1CCN(C(C2=C(C=C(F)C=C2)F)=O)CC1)=O