Spectrum Details
T3DB ID:Not Available
Compound Name:Not Available
Derivative IUPAC Name:2,3,23,23,25,25-hexamethyl-8-{2-[(trimethylsilyl)oxy]propan-2-yl}-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12,21-triol
Derivative SMILES:CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C1
Derivative InChIKey:InChIKey=OJXACEDKBXSZGW-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-03di-3301219000-42b2672f68cb064c4565
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:C40H57NO6Si
Molecular Weight (Monoisotopic Mass):675.396 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1(C)C=C2C3=CC4=C(C=C3C(O)C2C(C)(C)O1)C1=C([NH]4)C2(C)C(CCC3(O)C4=CC(O)C(C(C)(C)O[Si](C)(C)C)OC4CCC32C)C1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file754 Bytes
Generated list of m/z values for the spectrum (TXT)Download file754 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 ]