Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive (MMDBc0033013)
Spectrum Details
| MiMe ID: | MMDBc0033013 |
|---|---|
| Compound Name: | 5,6-Bis(diphospho)-1D-myo-inositol tetrakisphosphate |
| Derivative IUPAC Name: | {[hydroxy({[(1S,2S,3R,4S,5R,6R)-2-{[hydroxy({hydroxy[(trimethylsilyl)oxy]phosphoryl}oxy)phosphoryl]oxy}-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}phosphonic acid |
| Derivative SMILES: | C[Si](C)(C)OP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O |
| Derivative InChIKey: | InChIKey=HQCVZNMXYZCPQK-JPFOUYRMSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 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: | C6H20O30P8 |
| Molecular Weight (Monoisotopic Mass): | 819.794 Da |
| Derivative Type: | TMS_1_7 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 773 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References