Spectrum Details
MiMe ID:MMDBc0047928
Compound Name:dTDP-4-oxo-6-deoxy-D-glucose
Derivative IUPAC Name:{[hydroxy({[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy})phosphoryl]oxy}({[(2R,3R,4R,6R)-3-hydroxy-6-methyl-5-oxo-4-[(trimethylsilyl)oxy]oxan-2-yl]oxy})phosphinic acid
Derivative SMILES:CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)C(=O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O
Derivative InChIKey:InChIKey=MYOOIHNBUDYYDX-NOMLCSORSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-00b9-9823704000-df6af03755642135c5a0
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:C22H40N2O15P2Si2
Molecular Weight (Monoisotopic Mass):690.144 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)C(=O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)[NH]C1=O)
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 file4.67 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 ]