Spectrum Details
T3DB ID:Not Available
Compound Name:Not Available
Derivative IUPAC Name:7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2-bis[(trimethylsilyl)oxy]-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-14,20-dione
Derivative SMILES:COC1=CC=C2C3=C(C(C=C(C)C)N4C(=O)C5CCCN5C(=O)C4(O[Si](C)(C)C)C3O[Si](C)(C)C)N(CC=C(C)C)C2=C1
Derivative InChIKey:InChIKey=TWTJHSGWIIRFLJ-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-0apj-9014274000-4c5f595931915314386b
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:C33H49N3O5Si2
Molecular Weight (Monoisotopic Mass):623.321 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC=C2C3=C(C(C=C(C)C)N4C(=O)C5CCCN5C(=O)C4(O[Si](C)(C)C)C3O[Si](C)(C)C)N(CC=C(C)C)C2=C1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file752 Bytes
Generated list of m/z values for the spectrum (TXT)Download file752 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 ]