(2S,4R)-2-[[1-(3-Benzyloxy)prop-1-ynyl)hex-4-enyl](4-methoxybenzyl)amino]propanol

SpectraBase Compound ID	lDKnLoOfWI
InChI	InChI=1S/C27H35NO3/c1-4-5-7-13-26(14-10-19-31-22-25-11-8-6-9-12-25)28(23(2)21-29)20-24-15-17-27(30-3)18-16-24/h4-6,8-9,11-12,15-18,23,26,29H,7,13,19-22H2,1-3H3/b5-4+/t23-,26+/m0/s1
InChIKey	DHLJEYKOAPYOIE-BUPWWPAWSA-N Google Search
Mol Weight	421.6 g/mol
Molecular Formula	C27H35NO3
Exact Mass	421.261694 g/mol

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SpectraBase Spectrum ID	GMP4EckbmMD
Name	(2S,4R)-2-[[1-(3-Benzyloxy)prop-1-ynyl)hex-4-enyl](4-methoxybenzyl)amino]propanol
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	421.261693988 u
Formula	C27H35NO3
InChI	InChI=1S/C27H35NO3/c1-4-5-7-13-26(14-10-19-31-22-25-11-8-6-9-12-25)28(23(2)21-29)20-24-15-17-27(30-3)18-16-24/h4-6,8-9,11-12,15-18,23,26,29H,7,13,19-22H2,1-3H3/b5-4+/t23-,26+/m0/s1
InChIKey	DHLJEYKOAPYOIE-BUPWWPAWSA-N
Molecular Weight	421.581 g/mol
SMILES	C(N([C@@](C#CCOCC1=CC=CC=C1)(CC\C=C\C)[H])[C@](CO)(C)[H])C1=CC=C(C=C1)OC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.844064