Predicted GC-MS Spectrum - GC-MS (TMS_3_48) - 70eV, Positive (MMDBc0054692)
Spectrum Details
| MiMe ID: | MMDBc0054692 |
|---|---|
| Compound Name: | UDP-N,N'-diacetylbacillosamine |
| Derivative IUPAC Name: | [(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl trimethylsilyl [({[(2R,3R,4S,5S,6R)-5-acetamido-4-hydroxy-6-methyl-3-[N-(trimethylsilyl)acetamido]oxan-2-yl]oxy}[(trimethylsilyl)oxy]phosphoryl)oxy]phosphonate |
| Derivative SMILES: | CC(=O)N[C@H]1[C@H](O)[C@@H](N(C(C)=O)[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[C@@H]1C |
| Derivative InChIKey: | InChIKey=YDWCQIBHANGTHR-SPQPXBBQSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_48) - 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: | C19H30N4O16P2 |
| Molecular Weight (Monoisotopic Mass): | 632.1132 Da |
| Derivative Type: | TMS_3_48 |
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 | 784 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References