Spectrum Details
MiMe ID:MMDBc0054308
Compound Name:8-oxo-dGDP
Derivative IUPAC Name:{[hydroxy({[(2R,3S,5R)-5-{2-imino-6,8-bis[(trimethylsilyl)oxy]-3,9-dihydro-2H-purin-9-yl}-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid
Derivative SMILES:C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=C(O[Si](C)(C)C)N2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O1
Derivative InChIKey:InChIKey=CTEFHMARESMHTQ-BFHYXJOUSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-002g-4901156000-79adcff864fe325ef3a5
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:C19H39N5O11P2Si3
Molecular Weight (Monoisotopic Mass):659.143 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N=C(O[Si](C)(C)C)N2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O1)
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 ]