Predicted GC-MS Spectrum - GC-MS (TMS_2_23) - 70eV, Positive (MMDBc0018712)
Spectrum Details
| MiMe ID: | MMDBc0018712 |
|---|---|
| Compound Name: | Bacteriohopanetetrol carbapseudopentose ether |
| Derivative IUPAC Name: | (2S,3R,4R)-7-[(3R,5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-icosahydro-1H-cyclopenta[a]chrysen-3-yl]-1-{[(2R,3S,4R,5R)-5-amino-4-hydroxy-2-(hydroxymethyl)-2,3-bis[(trimethylsilyl)oxy]cyclopentyl]oxy}octane-2,3,4-triol |
| Derivative SMILES: | CC(CC[C@@H](O)[C@@H](O)[C@@H](O)COC1[C@H](N)[C@@H](O)[C@H](O[Si](C)(C)C)[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)C3CC[C@]21C |
| Derivative InChIKey: | InChIKey=RTMBANUGGHVRHB-HDWAQINTSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_23) - 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: | C41H73NO8 |
| Molecular Weight (Monoisotopic Mass): | 707.5336 Da |
| Derivative Type: | TMS_2_23 |
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 | 4.64 KB |
References