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(1R,2R,4aS,8aR)-2-[4-(4-Methoxy-benzyloxy)-butyl]-6-oxo-1,2,4a,5,6,7,8,8a-octahydro-naphthalene-1-carbothioic acid S-ethyl ester

View entire compound with spectra: 1 MS (GC)

(1R,2R,4aS,8aR)-2-[4-(4-Methoxy-benzyloxy)-butyl]-6-oxo-1,2,4a,5,6,7,8,8a-octahydro-naphthalene-1-carbothioic acid S-ethyl ester
SpectraBase Compound ID Kimmh0dDpFJ
InChI InChI=1S/C25H34O4S/c1-3-30-25(27)24-19(9-10-20-16-21(26)11-14-23(20)24)6-4-5-15-29-17-18-7-12-22(28-2)13-8-18/h7-10,12-13,19-20,23-24H,3-6,11,14-17H2,1-2H3/t19-,20-,23-,24-/m1/s1
InChIKey ZVFARIOPKCOQOS-FAYOUJPWSA-N
Mol Weight 430.6 g/mol
Molecular Formula C25H34O4S
Exact Mass 430.217781 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID EpzUZmLHJJL
Name (1R,2R,4aS,8aR)-2-[4-(4-Methoxy-benzyloxy)-butyl]-6-oxo-1,2,4a,5,6,7,8,8a-octahydro-naphthalene-1-carbothioic acid S-ethyl ester
Alternate Name(s) Ethyl 2-[4-(4-Methoxybenzyloxy)butyl]-6-oxooctahydronaphthalene-1-thio-carboxylate S-ethyl (1R,2R,4aS,8aR)-2-{4-[(4-methoxybenzyl)oxy]butyl}-6-oxo-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenecarbothioate
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H34O4S
InChI InChI=1S/C25H34O4S/c1-3-30-25(27)24-19(9-10-20-16-21(26)11-14-23(20)24)6-4-5-15-29-17-18-7-12-22(28-2)13-8-18/h7-10,12-13,19-20,23-24H,3-6,11,14-17H2,1-2H3/t19-,20-,23-,24-/m1/s1
InChIKey ZVFARIOPKCOQOS-FAYOUJPWSA-N
Molecular Weight 430.603 g/mol
SMILES [C@@]12([C@](C(=O)SCC)([C@](CCCCOCc3ccc(cc3)OC)(C=C[C@@]1(CC(CC2)=O)[H])[H])[H])[H]
SPLASH splash10-00di-0900000000-b7005d63c50fc976a6d9
Source of Spectrum QE-7-4112-22
Wiley ID 846060