Spectrum Details
MiMe ID:MMDBc0029493
Compound Name:Xanthosine 5-triphosphate
Derivative IUPAC Name:({[({[(2R,3S,4R,5R)-5-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(trimethylsilyl)oxy]phosphoryl}oxy)phosphonic acid
Derivative SMILES:C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=C(O)N=C32)[C@@H]1O
Derivative InChIKey:InChIKey=UOLLNFIFMYBMOC-HHOKJTCBSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 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:C10H15N4O15P3
Molecular Weight (Monoisotopic Mass):523.9747 Da
Derivative Type:TMS_2_5
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=NC3=C(O)N=C(O)N=C32)[C@@H]1O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file750 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available