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OCTOTIAMINE

View entire compound with spectra: 1 MS (GC)

OCTOTIAMINE
SpectraBase Compound ID LjSEJd2nN4B
InChI InChI=1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)/b21-16+
InChIKey VJTXQHYNRDGLON-LTGZKZEYSA-N
Mol Weight 544.7 g/mol
Molecular Formula C23H36N4O5S3
Exact Mass 544.184784 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3aERqqzq6HU
Name OCTOTIAMINE
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C23H36N4O5S3
InChI InChI=1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)/b21-16+
InChIKey VJTXQHYNRDGLON-LTGZKZEYSA-N
Instrument Name DI
Molecular Weight 544.744 g/mol
SMILES OCC\C(SSCCC(CCCCC(OC)=O)SC(C)=O)=C\(C)N(C=O)Cc1cnc(C)nc1N
SPLASH splash10-00di-6950010000-5b7fe54e4568ce7d7fa8
Source of Spectrum Chemical Concepts, A Wiley Division, Weinheim, Germany