Predicted GC-MS Spectrum - GC-MS (TBDMS_3_8) - 70eV, Positive (MMDBc0057276)
Spectrum Details
| MiMe ID: | MMDBc0057276 |
|---|---|
| Compound Name: | Deoxycholylhistidine |
| Derivative IUPAC Name: | 2-(4-{7,11-bis[(tert-butyldimethylsilyl)oxy]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanamido)-3-[1-(tert-butyldimethylsilyl)-1H-imidazol-4-yl]propanoic acid |
| Derivative SMILES: | CC(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C |
| Derivative InChIKey: | InChIKey=YLAQCMQDPQKWPJ-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_3_8) - 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: | C30H47N3O5 |
| Molecular Weight (Monoisotopic Mass): | 529.3516 Da |
| Derivative Type: | TBDMS_3_8 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(CCC(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available