8-Keto-8-[6-[(8-keto-8-methoxy-octanoyl)amino]hexylamino]caprylic acid methyl ester

SpectraBase Compound ID	9Mgb3DavC8a
InChI	InChI=1S/C24H44N2O6/c1-31-23(29)17-11-5-3-9-15-21(27)25-19-13-7-8-14-20-26-22(28)16-10-4-6-12-18-24(30)32-2/h3-20H2,1-2H3,(H,25,27)(H,26,28)
InChIKey	XCGQCSXXUBOAHY-UHFFFAOYSA-N Google Search
Mol Weight	456.6 g/mol
Molecular Formula	C24H44N2O6
Exact Mass	456.319937 g/mol

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SpectraBase Spectrum ID	DohEcaz3OWd
Name	8-Keto-8-[6-[(8-keto-8-methoxy-octanoyl)amino]hexylamino]caprylic acid methyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	456.319937139 u
Formula	C24H44N2O6
InChI	InChI=1S/C24H44N2O6/c1-31-23(29)17-11-5-3-9-15-21(27)25-19-13-7-8-14-20-26-22(28)16-10-4-6-12-18-24(30)32-2/h3-20H2,1-2H3,(H,25,27)(H,26,28)
InChIKey	XCGQCSXXUBOAHY-UHFFFAOYSA-N
Molecular Weight	456.624 g/mol
SMILES	C(=O)(NCCCCCCNC(=O)CCCCCCC(=O)OC)CCCCCCC(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.901871