Spectrum Details
MiMe ID:MMDBc0047789
Compound Name:Phosphatidylinositol-3,4,5-trisphosphate
Derivative IUPAC Name:{[(1S,2S,3R,4S,5R,6R)-3-({[2,2-bis(acetyloxy)ethoxy](hydroxy)phosphoryl}oxy)-2,4-dihydroxy-5,6-bis({hydroxy[(trimethylsilyl)oxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid
Derivative SMILES:CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O
Derivative InChIKey:InChIKey=NYBBIMGPPOQGBB-KHHDSSOXSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_17) - 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:C12H24O22P4
Molecular Weight (Monoisotopic Mass):643.971 Da
Derivative Type:TMS_2_17
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O)
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