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Isonipecotic acid, N-(2,5-difluorobenzoyl)-, heptadecyl ester

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Isonipecotic acid, N-(2,5-difluorobenzoyl)-, heptadecyl ester
SpectraBase Compound ID Cm3IEUrAPqH
InChI InChI=1S/C30H47F2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-36-30(35)25-19-21-33(22-20-25)29(34)27-24-26(31)17-18-28(27)32/h17-18,24-25H,2-16,19-23H2,1H3
InChIKey RAEOHVBDZVMPNZ-UHFFFAOYSA-N
Mol Weight 507.7 g/mol
Molecular Formula C30H47F2NO3
Exact Mass 507.352401 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KTrblgl7E19
Name Isonipecotic acid, N-(2,5-difluorobenzoyl)-, heptadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 507.352400700 u
Formula C30H47F2NO3
InChI InChI=1S/C30H47F2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-36-30(35)25-19-21-33(22-20-25)29(34)27-24-26(31)17-18-28(27)32/h17-18,24-25H,2-16,19-23H2,1H3
InChIKey RAEOHVBDZVMPNZ-UHFFFAOYSA-N
Molecular Weight 507.707 g/mol
SMILES CCCCCCCCCCCCCCCCCOC(C1CCN(C(C2=C(C=CC(=C2)F)F)=O)CC1)=O