Spectrum Details
MiMe ID:MMDBc0047846
Compound Name:1-(5-phosphoribosyl)-ATP
Derivative IUPAC Name:{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{9-[(2R,3R,4S,5R)-3-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-4-[(trimethylsilyl)oxy]oxolan-2-yl]-6-[(trimethylsilyl)imino]-6,9-dihydro-1H-purin-1-yl}oxolan-2-yl]methoxy}phosphonic acid
Derivative SMILES:C[Si](C)(C)N=C1C2=C(N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)N([C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O)C=N2
Derivative InChIKey:InChIKey=AOKLVHDKOFGZAO-PLEFRAQWSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 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:C15H25N5O20P4
Molecular Weight (Monoisotopic Mass):719.0043 Da
Derivative Type:TMS_2_8
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)N=C1C2=C(N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)N([C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O)C=N2)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file757 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available