Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive (MMDBc0009089)
Spectrum Details
| MiMe ID: | MMDBc0009089 |
|---|---|
| Compound Name: | Bacteriohop-6-enetetrol carbapseudopentose ether |
| Derivative IUPAC Name: | (1R,2S,3S,5R)-4-{[(2S,3R,4R)-7-[(3R,5aR,5bR,11aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1H,2H,3H,3aH,4H,5H,5aH,5bH,7aH,8H,9H,10H,11H,11aH,11bH,12H,13H,13aH,13bH-cyclopenta[a]chrysen-3-yl]-2,4-dihydroxy-3-[(trimethylsilyl)oxy]octyl]oxy}-5-amino-3-(hydroxymethyl)-3-[(trimethylsilyl)oxy]cyclopentane-1,2-diol |
| Derivative SMILES: | CC(CC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)COC1[C@H](N)[C@@H](O)[C@H](O)[C@]1(CO)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)C3C=C[C@]21C |
| Derivative InChIKey: | InChIKey=HJRDKCNSGLJZIK-MLVIWODWSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 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: | C41H71NO8 |
| Molecular Weight (Monoisotopic Mass): | 705.518 Da |
| Derivative Type: | TMS_2_11 |
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 | 776 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References