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3,4-Secocholest-5-en-3-al, 4,4'-azobis-, N,N'-dioxide, (E)-
SpectraBase Compound ID Jx9V7N2Dw74
InChI InChI=1S/C54H90N2O4/c1-37(2)15-11-17-39(5)45-23-25-47-43-21-19-41(51(7,29-13-33-57)49(43)27-31-53(45,47)9)35-55(59)56(60)36-42-20-22-44-48-26-24-46(40(6)18-12-16-38(3)4)54(48,10)32-28-50(44)52(42,8)30-14-34-58/h19-20,33-34,37-40,43-50H,11-18,21-32,35-36H2,1-10H3/b56-55+
InChIKey HPMHXHYXZYEFDN-WCNVQLFYSA-N
Mol Weight 831.3 g/mol
Molecular Formula C54H90N2O4
Exact Mass 830.690059 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FISvFy2EYmI
Name 3,4-Secocholest-5-en-3-al, 4,4'-azobis-, N,N'-dioxide, (E)-
Alternate Name(s) (E)-4,4'-azodi-(3,4-secocholest-5-en-3-one) N,N'-dioxide 1-[6,10-dimethyl-5-(6-methylheptan-2-yl)-10-(3-oxopropyl)tricyclo[7.4.0.0(2,6)]tridec-11-en-11-yl]-N-({[6,10-dimethyl-5-(6-methylheptan-2-yl)-10-(3-oxopropyl)tricyclo[7.4.0.0(2,6)]tridec-11-en-11-yl]methyl}-oxo-azanylidene)methanimine oxide
CAS Registry Number 82008-69-3
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C54H90N2O4
InChI InChI=1S/C54H90N2O4/c1-37(2)15-11-17-39(5)45-23-25-47-43-21-19-41(51(7,29-13-33-57)49(43)27-31-53(45,47)9)35-55(59)56(60)36-42-20-22-44-48-26-24-46(40(6)18-12-16-38(3)4)54(48,10)32-28-50(44)52(42,8)30-14-34-58/h19-20,33-34,37-40,43-50H,11-18,21-32,35-36H2,1-10H3/b56-55+
InChIKey HPMHXHYXZYEFDN-WCNVQLFYSA-N
Molecular Weight 831.324 g/mol
SMILES C(\[N+](=[N+]\(CC=1C(C2CCC3(C(C2CC1)CCC3C(CCCC(C)C)C)C)(CCC=O)C)[O-])[O-])C=1C(C2CCC3(C(C2CC1)CCC3C(CCCC(C)C)C)C)(CCC=O)C
SPLASH splash10-014i-0003900000-0582a08877427f28a3b9
Source of Spectrum KC-1982-115-0
Wiley ID 1417533