For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

Cholesteryl 5-tridecyl-2,4-dioxane-2-carboxylate

View entire compound with spectra: 1 MS (GC)

Cholesteryl 5-tridecyl-2,4-dioxane-2-carboxylate
SpectraBase Compound ID CaxY2Q2czJp
InChI InChI=1S/C45H78O4/c1-7-8-9-10-11-12-13-14-15-16-17-21-37-31-48-42(32-47-37)43(46)49-36-26-28-44(5)35(30-36)22-23-38-40-25-24-39(34(4)20-18-19-33(2)3)45(40,6)29-27-41(38)44/h22,33-34,36-42H,7-21,23-32H2,1-6H3/t34-,36?,37?,38+,39-,40+,41+,42?,44+,45-/m1/s1
InChIKey JQPUAIJWOKQUEG-ITESQPBCSA-N
Mol Weight 683.1 g/mol
Molecular Formula C45H78O4
Exact Mass 682.590011 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID FzGEGvc8jXq
Name Cholesteryl 5-tridecyl-2,4-dioxane-2-carboxylate
Alternate Name(s) cholest-5-en-3-yl 5-tridecyl-1,4-dioxane-2-carboxylate Cholestery 5-Tridecyl-2,4-dioxane-2-carboxylate Cholesteryl 5-tridecyl-1,4-dioxane-2-carboxylate
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C45H78O4
InChI InChI=1S/C45H78O4/c1-7-8-9-10-11-12-13-14-15-16-17-21-37-31-48-42(32-47-37)43(46)49-36-26-28-44(5)35(30-36)22-23-38-40-25-24-39(34(4)20-18-19-33(2)3)45(40,6)29-27-41(38)44/h22,33-34,36-42H,7-21,23-32H2,1-6H3/t34-,36?,37?,38+,39-,40+,41+,42?,44+,45-/m1/s1
InChIKey JQPUAIJWOKQUEG-ITESQPBCSA-N
Molecular Weight 683.115 g/mol
SMILES [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CCC(OC(C2OCC(OC2)CCCCCCCCCCCCC)=O)C4)C)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C
SPLASH splash10-014i-0009000000-718c1a0c750f62a9f9a8
Source of Spectrum C5-2002-2136-20
Wiley ID 1615097