Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive (MMDBc0033009)
Spectrum Details
| MiMe ID: | MMDBc0033009 |
|---|---|
| Compound Name: | 4-Diphospho-1D-myo-inositol pentakisphosphate |
| Derivative IUPAC Name: | {[(1S,2S,3S,4S,5R,6S)-4-{[hydroxy({hydroxy[(trimethylsilyl)oxy]phosphoryl}oxy)phosphoryl]oxy}-2-({hydroxy[(trimethylsilyl)oxy]phosphoryl}oxy)-3,5,6-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](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)O |
| Derivative InChIKey: | InChIKey=RHCRPMVRRHBQRK-ZSOJELSESA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 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: | C6H19O27P7 |
| Molecular Weight (Monoisotopic Mass): | 739.8277 Da |
| Derivative Type: | TMS_2_12 |
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 | 767 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References