Spectrum Details
CDB ID:CDB005204
Compound Name:Inositol 1,3,4,5,6-pentakisphosphate
Derivative IUPAC Name:{[(1S,2S,3R,4S,5R,6R)-2-hydroxy-6-({hydroxy[(trimethylsilyl)oxy]phosphoryl}oxy)-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Derivative SMILES:C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
Derivative InChIKey:InChIKey=AIVSCPNBJANPAX-XEFZRCJWSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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_1_3
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file741 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available