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Spectrum Details
T3DB ID:T3D4281
Compound Name:SAICAR
Derivative IUPAC Name:(2S)-2-({1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-5-[(trimethylsilyl)amino]-1H-imidazol-4-yl}formamido)-4-oxo-4-[(trimethylsilyl)oxy]butanoic acid
Derivative SMILES:C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Derivative InChIKey:InChIKey=TVNYRUAYPRTRRJ-MBRXSIFGSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 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:C13H19N4O12P
Molecular Weight (Monoisotopic Mass):454.0737 Da
Derivative Type:TMS_2_14
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file756 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available