Spectrum Details
MiMe ID:MMDBc0029841
Compound Name:2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine
Derivative IUPAC Name:[({[({5-[(2,5-diamino-6-oxo-3,6-dihydropyrimidin-4-yl)amino]-4-oxo-2,3-bis[(trimethylsilyl)oxy]pentyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Derivative SMILES:C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C(=O)CNC1=C(N)C(=O)N=C(N)[NH]1
Derivative InChIKey:InChIKey=CGTOUWDHGCVOSZ-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-004i-2194102000-c52d41bf51dcab1f48f4
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:C15H34N5O14P3Si2
Molecular Weight (Monoisotopic Mass):657.085 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C(=O)CNC1=C(N)C(=O)N=C(N)[NH]1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file753 Bytes
Generated list of m/z values for the spectrum (TXT)Download file753 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 ]