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2,5-Cyclohexadiene-1,4-dione, 5-methoxy-2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-, (all-E)-

View entire compound with spectra: 1 MS (GC)

2,5-Cyclohexadiene-1,4-dione, 5-methoxy-2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-, (all-E)-
SpectraBase Compound ID KWiJLxUZ86W
InChI InChI=1S/C53H80O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37-
InChIKey XLPIHYMHOSPCOZ-RLAZMVNUSA-N
Mol Weight 765.2 g/mol
Molecular Formula C53H80O3
Exact Mass 764.610746 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 13P5JSoPta7
Name 2,5-Cyclohexadiene-1,4-dione, 5-methoxy-2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-, (all-E)-
Alternate Name(s) 5-Demethoxyubiquinone-9
CAS Registry Number 7200-28-4
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C53H80O3
InChI InChI=1S/C53H80O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37-
InChIKey XLPIHYMHOSPCOZ-RLAZMVNUSA-N
Molecular Weight 765.220 g/mol
SMILES C1(=C(C(=O)C=C(C1=O)OC)C)C\C=C/(CC\C=C\(CC\C=C\(CC\C=C\(CC\C=C\(CC\C=C\(CC\C=C\(CC\C=C\(CCC=C(C)C)C)C)C)C)C)C)C)C
SPLASH splash10-067i-4950000000-a41f1b7f67d997a3c0ef
Source of Spectrum W-18-523-27
Wiley ID 1416616