Spectrum Details
T3DB ID:Not Available
Compound Name:Not Available
Derivative IUPAC Name:(1S,9R,10S)-17-(cyclobutylmethyl)-4,10-bis[(trimethylsilyl)oxy]-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-triene
Derivative SMILES:C[Si](C)(C)OC1=CC=C2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O[Si](C)(C)C)C2=C1
Derivative InChIKey:InChIKey=WFWGEGWBULEAGY-KWXIBIRDSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-0a4i-6004900000-19e8948f63ea068f317c
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:C27H45NO2Si2
Molecular Weight (Monoisotopic Mass):471.299 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C2C[C@H]3N(CC4CCC4)CC[C@@]4(CCCC[C@@]34O[Si](C)(C)C)C2=C1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file737 Bytes
Generated list of m/z values for the spectrum (TXT)Download file737 Bytes
mzML formatted file (MZML)Download file4.64 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 ]