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Demethyl-xestospongin

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

Demethyl-xestospongin
SpectraBase Compound ID FUCEwNaWWzu
InChI InChI=1S/C28H50N2O3/c31-28-17-8-4-3-7-13-24-15-21-29-19-9-12-23(26(29)32-24)11-5-1-2-6-14-25-16-22-30(20-10-18-28)27(28)33-25/h23-27,31H,1-22H2/t23?,24?,25-,26?,27?,28-/m0/s1
InChIKey DAHFKODECRYGAQ-PDUFMOFESA-N
Mol Weight 462.7 g/mol
Molecular Formula C28H50N2O3
Exact Mass 462.382143 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID t9t0CgdaKw
Name Demethyl-xestospongin
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 462.382143475 u
Formula C28H50N2O3
InChI InChI=1S/C28H50N2O3/c31-28-17-8-4-3-7-13-24-15-21-29-19-9-12-23(26(29)32-24)11-5-1-2-6-14-25-16-22-30(20-10-18-28)27(28)33-25/h23-27,31H,1-22H2/t23?,24?,25-,26?,27?,28-/m0/s1
InChIKey DAHFKODECRYGAQ-PDUFMOFESA-N
Molecular Weight 462.719 g/mol
SMILES C12N3CC[C@@](O2)(CCCCCCC2CCCN4CCC(OC24)CCCCCC[C@]1(O)CCC3)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.863487