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Neocnidilide (=Sedanolide)
SpectraBase Compound ID KYC73zQzsIa
InChI InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1
InChIKey UPJFTVFLSIQQAV-KOLCDFICSA-N
Mol Weight 194.27 g/mol
Molecular Formula C12H18O2
Exact Mass 194.13068 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2BlE5YdTUNb
Name Neocnidilide (=Sedanolide)
CAS Registry Number 4567-33-3
Copyright Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Exact Mass 194.130679818 u
Formula C12H18O2
InChI InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1
InChIKey UPJFTVFLSIQQAV-KOLCDFICSA-N
Molecular Weight 194.274 g/mol
Number of Peaks 44
RI1 1722
SMILES C1(C=2[C@](CCCC2)([H])[C@@](O1)(CCCC)[H])=O
SPLASH splash10-0a6r-9400000000-d1adde643e53ba562681
Sample Comments RI1: measured on SLB-5ms (Hydro) RI2: measured on SLB-5ms (FAMEs) RI3: measured on Supelcowax-10 (FAMEs) RI4: measured on Supelcowax-10 (FAEEs) RI5: measured on Equity-1 (Hydro)
Source of Spectrum Prof. L. Mondello (Chromaleont s.r.l./Univ. Messina, Italy)
Synonyms 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-
Wiley ID LM_FFNSC3_2941