Spectrum Details
MiMe ID:MMDBc0047969
Compound Name:3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane
Derivative IUPAC Name:{[(4R,7R,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-7-[(trimethylsilyl)oxy]heptan-2-yl]-7-[(trimethylsilyl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy}trimethylsilane
Derivative SMILES:CC(CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C)CO[Si](C)(C)C
Derivative InChIKey:InChIKey=NSAXRTMXFXEPGS-PVMMLEPTSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-00di-1310149000-9437be2a819c430e4a74
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Experimental Conditions
Ionization Mode:Positive
Ionization Energy:70 eV
Chromatography Type:Gas Chromatography Column (GC)
Instrument Type:Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:0.0001 Da
Molecular Formula:C36H72O3Si3
Molecular Weight (Monoisotopic Mass):636.479 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC(CCC[C@@H](C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C)CO[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file747 Bytes
Generated list of m/z values for the spectrum (TXT)Download file747 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
  1. Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]