Spectrum Details
MiMe ID:MMDBc0054320
Compound Name:adenylyl-molybdopterin
Derivative IUPAC Name:{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-10-(trimethylsilyl)-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
Derivative SMILES:C[Si](C)(C)N1C2=C(N[C@H]3C(S)=C(S)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](N5C=NC6=C(N)N=CN=C65)[C@H](O)[C@@H]4O)O[C@H]31)C(=O)[NH]C(N)=N2
Derivative InChIKey:InChIKey=GCXRVHIRERNUOZ-PKPDXRCKSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 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:C20H26N10O12P2S2
Molecular Weight (Monoisotopic Mass):724.0648 Da
Derivative Type:TMS_1_9
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)N1C2=C(N[C@H]3C(S)=C(S)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](N5C=NC6=C(N)N=CN=C65)[C@H](O)[C@@H]4O)O[C@H]31)C(=O)[NH]C(N)=N2)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file754 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available