Spectrum Details
MiMe ID:MMDBc0030385
Compound Name:D-Myo-inositol 1,2,4,5,6-pentakisphosphate
Derivative IUPAC Name:{[(1R,2S,4R,5S)-3-hydroxy-2,4,5,6-tetrakis({hydroxy[(trimethylsilyl)oxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid
Derivative SMILES:C[Si](C)(C)OP(=O)(O)OC1[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)C(O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O
Derivative InChIKey:InChIKey=WTDZNQCVNZAOMP-KWMMRQKVSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_4_45) - 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:C6H17O21P5
Molecular Weight (Monoisotopic Mass):579.895 Da
Derivative Type:TMS_4_45
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
Document DescriptionDownloadFile Size
Generated list of m/z values for the spectrum (TSV)Download file771 Bytes
mzML formatted file (MZML)Download file4.64 KB
References