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

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Isonipecotic acid, N-(2,5-difluorobenzoyl)-, eicosyl ester
SpectraBase Compound ID 1usGylA75Oj
InChI InChI=1S/C33H53F2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-39-33(38)28-22-24-36(25-23-28)32(37)30-27-29(34)20-21-31(30)35/h20-21,27-28H,2-19,22-26H2,1H3
InChIKey IKJURRNTXQUXAU-UHFFFAOYSA-N
Mol Weight 549.8 g/mol
Molecular Formula C33H53F2NO3
Exact Mass 549.399351 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AUmA3lOREmU
Name Isonipecotic acid, N-(2,5-difluorobenzoyl)-, eicosyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 549.399350894 u
Formula C33H53F2NO3
InChI InChI=1S/C33H53F2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-39-33(38)28-22-24-36(25-23-28)32(37)30-27-29(34)20-21-31(30)35/h20-21,27-28H,2-19,22-26H2,1H3
InChIKey IKJURRNTXQUXAU-UHFFFAOYSA-N
Molecular Weight 549.788 g/mol
SMILES CCCCCCCCCCCCCCCCCCCCOC(C1CCN(C(C2=C(C=CC(=C2)F)F)=O)CC1)=O