Spectrum Details
MiMe ID:MMDBc0053889
Compound Name:UDP-4-dehydro-6-deoxy-D-glucose
Derivative IUPAC Name:{[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}[({[(2R,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-bis[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
Derivative SMILES:C[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)[NH]C3=O)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)C1=O
Derivative InChIKey:InChIKey=NEQVECMQEKHUPL-IQKLVKARSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-004i-6952838000-d1bcd4f9e8a0175dbd68
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:C21H38N2O16P2Si2
Molecular Weight (Monoisotopic Mass):692.124 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)[NH]C3=O)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)C1=O)
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 file4.67 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 ]