Spectrum Details
MiMe ID:MMDBc0047922
Compound Name:Cytidine 5'-monophosphate-N-acetylneuraminic acid
Derivative IUPAC Name:(2R,4S,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-5-[N-(trimethylsilyl)acetamido]oxane-2-carboxylic acid
Derivative SMILES:CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C
Derivative InChIKey:InChIKey=LDDXRHGASPXFIY-MSKKMESVSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive
Splash Key:Not Available
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:C20H31N4O16P
Molecular Weight (Monoisotopic Mass):614.1473 Da
Derivative Type:TMS_1_10
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file753 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available