Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_3_5) - 70eV, Positive (HMDB0000558)
Spectrum Details
| HMDB ID: | HMDB0000558 |
|---|---|
| Compound Name: | 5a-Cholestane-3a,7a,12a,23,25-pentol |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[C@@H](CC(CC(C)(C)O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 5a-Cholestane-3a,7a,12a,23,25-pentol GC-MS (TMS_3_5) - 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: | C27H48O5 |
| Molecular Weight (Monoisotopic Mass): | 452.3502 Da |
| Derivative Type: | TMS_3_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@@H](CC(CC(C)(C)O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available