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Isonipecotic acid, N-(3-methylbenzoyl)-, tridecyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-methylbenzoyl)-, tridecyl ester
SpectraBase Compound ID zRZ7ldIVdk
InChI InChI=1S/C27H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-21-31-27(30)24-17-19-28(20-18-24)26(29)25-16-14-15-23(2)22-25/h14-16,22,24H,3-13,17-21H2,1-2H3
InChIKey VJBCBZFZHWKYRI-UHFFFAOYSA-N
Mol Weight 429.6 g/mol
Molecular Formula C27H43NO3
Exact Mass 429.324294 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Dt5VnZwG0kU
Name Isonipecotic acid, N-(3-methylbenzoyl)-, tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 429.324294246 u
Formula C27H43NO3
InChI InChI=1S/C27H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-21-31-27(30)24-17-19-28(20-18-24)26(29)25-16-14-15-23(2)22-25/h14-16,22,24H,3-13,17-21H2,1-2H3
InChIKey VJBCBZFZHWKYRI-UHFFFAOYSA-N
Molecular Weight 429.645 g/mol
SMILES CCCCCCCCCCCCCOC(C1CCN(C(=O)C2=CC(=CC=C2)C)CC1)=O