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Spectrum Details
T3DB ID:T3D4281
Compound Name:SAICAR
Derivative IUPAC Name:(2S)-2-({5-amino-1-[(2R,3R,4R,5R)-5-[(phosphonooxy)methyl]-3,4-bis[(trimethylsilyl)oxy]oxolan-2-yl]-1H-imidazol-4-yl}formamido)-4-oxo-4-[(trimethylsilyl)oxy]butanoic acid
Derivative SMILES:C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O
Derivative InChIKey:InChIKey=GCZSIBNDAZSRMX-YWYKXHLWSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-05ot-9600116000-74a62efcb34072bbe352
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:C22H43N4O12PSi3
Molecular Weight (Monoisotopic Mass):670.192 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)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 file4.68 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 ]