Predicted GC-MS Spectrum - GC-MS (TMS_4_25) - 70eV, Positive (MMDBc0031603)
Spectrum Details
| MiMe ID: | MMDBc0031603 |
|---|---|
| Compound Name: | D-Glycero-D-manno-heptose 1,7-bisphosphate |
| Derivative IUPAC Name: | {[(3S,4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-({hydroxy[(trimethylsilyl)oxy]phosphoryl}oxy)ethyl]-3,4-bis[(trimethylsilyl)oxy]oxan-2-yl]oxy}[(trimethylsilyl)oxy]phosphinic acid |
| Derivative SMILES: | C[Si](C)(C)O[C@@H]1C(OP(=O)(O)O[Si](C)(C)C)O[C@H]([C@H](O)COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=RTHCYADWOYEPHK-FEVGDACLSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_25) - 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: | C7H16O13P2 |
| Molecular Weight (Monoisotopic Mass): | 370.0066 Da |
| Derivative Type: | TMS_4_25 |
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 | 772 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References