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4-[3-Methyl-5-(2',6',6'-trimethyl-1'-cyclohexenyl)-(2E,4E)-penta-2,4-dienoylamino]benzoic acid

View entire compound with spectra: 1 NMR, and 1 MS (GC)

4-[3-Methyl-5-(2',6',6'-trimethyl-1'-cyclohexenyl)-(2E,4E)-penta-2,4-dienoylamino]benzoic acid
SpectraBase Compound ID FmPhCDziCoC
InChI InChI=1S/C22H27NO3/c1-15(7-12-19-16(2)6-5-13-22(19,3)4)14-20(24)23-18-10-8-17(9-11-18)21(25)26/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)(H,25,26)/b12-7+,15-14+
InChIKey GKZCQIGRTVKPTC-SEGNDCOSSA-N
Mol Weight 353.46 g/mol
Molecular Formula C22H27NO3
Exact Mass 353.199094 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CUIwgmj8OM
Name 4-[3-Methyl-5-(2',6',6'-trimethyl-1'-cyclohexenyl)-(2E,4E)-penta-2,4-dienoylamino]benzoic acid
Comments Computed using HOSE algorithm
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Exact Mass 353.199093730 u
Formula C22H27NO3
InChI InChI=1S/C22H27NO3/c1-15(7-12-19-16(2)6-5-13-22(19,3)4)14-20(24)23-18-10-8-17(9-11-18)21(25)26/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)(H,25,26)/b12-7+,15-14+
InChIKey GKZCQIGRTVKPTC-SEGNDCOSSA-N
Molecular Weight 353.462 g/mol
SMILES C1(\C=C\C(=C\C(NC=2C=CC(C(=O)O)=CC2)=O)C)=C(CCCC1(C)C)C