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L-Abrine, N,N'-bis(N-pentyl),N-pentyl ester

View entire compound with spectra: 1 NMR

L-Abrine, N,N'-bis(N-pentyl),N-pentyl ester
SpectraBase Compound ID AW2n6XTDbgh
InChI InChI=1S/C27H44N2O2/c1-5-8-13-18-28(4)26(27(30)31-20-15-10-7-3)21-23-22-29(19-14-9-6-2)25-17-12-11-16-24(23)25/h11-12,16-17,22,26H,5-10,13-15,18-21H2,1-4H3
InChIKey VKFLHZMOIFXZLV-UHFFFAOYSA-N
Mol Weight 428.7 g/mol
Molecular Formula C27H44N2O2
Exact Mass 428.340279 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8XKJTEJkSFY
Name L-Abrine, N,N'-bis(N-pentyl),N-pentyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 428.340278663 u
Formula C27H44N2O2
InChI InChI=1S/C27H44N2O2/c1-5-8-13-18-28(4)26(27(30)31-20-15-10-7-3)21-23-22-29(19-14-9-6-2)25-17-12-11-16-24(23)25/h11-12,16-17,22,26H,5-10,13-15,18-21H2,1-4H3
InChIKey VKFLHZMOIFXZLV-UHFFFAOYSA-N
Molecular Weight 428.661 g/mol
SMILES C1=CC=C2C(=C1)C(=CN2CCCCC)CC(C(=O)OCCCCC)N(C)CCCCC