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6-Hydroxy-8-[2-(3-hydroxy-nonyl)-[1,3]dithian-2-yl]-oct-3-ynoic acid

View entire compound with spectra: 2 MS (GC)

6-Hydroxy-8-[2-(3-hydroxy-nonyl)-[1,3]dithian-2-yl]-oct-3-ynoic acid
SpectraBase Compound ID 2xDAIC6sfZF
InChI InChI=1S/C21H36O4S2/c1-2-3-4-5-9-18(22)12-14-21(26-16-8-17-27-21)15-13-19(23)10-6-7-11-20(24)25/h18-19,22-23H,2-5,8-17H2,1H3,(H,24,25)
InChIKey KRHSMCMWMMXSGZ-UHFFFAOYSA-N
Mol Weight 416.6 g/mol
Molecular Formula C21H36O4S2
Exact Mass 416.205502 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7tAXhpKp0u3
Name 6-HYDROXY-8-[2-(3-HYDROXYNONYL)-[1,3]DITHIAN-2-YL]-OCT-3-YNOIC ACID
Copyright Copyright © 2002-2025 Wiley-VCH GmbH. All Rights Reserved.
Formula C21H36O4S2
InChI InChI=1S/C21H36O4S2/c1-2-3-4-5-9-18(22)12-14-21(26-16-8-17-27-21)15-13-19(23)10-6-7-11-20(24)25/h18-19,22-23H,2-5,8-17H2,1H3,(H,24,25)
InChIKey KRHSMCMWMMXSGZ-UHFFFAOYSA-N
Molecular Weight 416.2046
SMILES OC(CCC1(CCC(CC#CCC(O)=O)O)SCCCS1)CCCCCC
SPLASH splash10-0a4i-7966000000-46f0c06ba959d51d81ef
Source of Spectrum Chemical Concepts, A Wiley Division, Weinheim, Germany