Predicted GC-MS Spectrum - GC-MS (TBDMS_3_1) - 70eV, Positive (MMDBc0048064)
Spectrum Details
| MiMe ID: | MMDBc0048064 |
|---|---|
| Compound Name: | Isochenodeoxycholic acid; 3beta,7alpha,12alpha-Trihydroxy-5beta-cholanic acid |
| Derivative IUPAC Name: | tert-butyldimethylsilyl (4R)-4-[(1R,3aS,3bR,4R,5aS,7S,9aS,9bS,11aR)-4,7-bis[(tert-butyldimethylsilyl)oxy]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate |
| Derivative SMILES: | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C |
| Derivative InChIKey: | InChIKey=KFCDRUHJKAJRDX-KTFFIBSUSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_3_1) - 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: | C24H40O4 |
| Molecular Weight (Monoisotopic Mass): | 392.2927 Da |
| Derivative Type: | TBDMS_3_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 751 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available