Spectrum Details
MiMe ID:MMDBc0048975
Compound Name:CDP-glycerol
Derivative IUPAC Name:[({2,3-bis[(trimethylsilyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{4-imino-2-[(trimethylsilyl)oxy]-1,4-dihydropyrimidin-1-yl}oxolan-2-yl]methoxy})phosphinic acid
Derivative SMILES:C[Si](C)(C)OCC(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C
Derivative InChIKey:InChIKey=OMLXTGZYVXTQMS-XKVBBUHDSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-004i-5353619000-acd5ebfdda7032a8f2ad
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:C21H45N3O13P2Si3
Molecular Weight (Monoisotopic Mass):693.174 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OCC(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file755 Bytes
Generated list of m/z values for the spectrum (TXT)Download file755 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 ]