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1H-Indole-3-butanoic acid, 1-heptyl-, heptyl ester

View entire compound with spectra: 1 NMR

1H-Indole-3-butanoic acid, 1-heptyl-, heptyl ester
SpectraBase Compound ID 6h3hlmzMjMP
InChI InChI=1S/C26H41NO2/c1-3-5-7-9-13-20-27-22-23(24-17-11-12-18-25(24)27)16-15-19-26(28)29-21-14-10-8-6-4-2/h11-12,17-18,22H,3-10,13-16,19-21H2,1-2H3
InChIKey RINPMYSJPFXNGM-UHFFFAOYSA-N
Mol Weight 399.6 g/mol
Molecular Formula C26H41NO2
Exact Mass 399.31373 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3i5n3EiHZDP
Name 1H-Indole-3-butanoic acid, 1-heptyl-, heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 399.313729562 u
Formula C26H41NO2
InChI InChI=1S/C26H41NO2/c1-3-5-7-9-13-20-27-22-23(24-17-11-12-18-25(24)27)16-15-19-26(28)29-21-14-10-8-6-4-2/h11-12,17-18,22H,3-10,13-16,19-21H2,1-2H3
InChIKey RINPMYSJPFXNGM-UHFFFAOYSA-N
Molecular Weight 399.619 g/mol
SMILES C1=C2C(=CC=C1)C(CCCC(=O)OCCCCCCC)=CN2CCCCCCC