Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive (MMDBc0000576)
Spectrum Details
| MiMe ID: | MMDBc0000576 |
|---|---|
| Compound Name: | Mesobilirubinogen |
| Derivative IUPAC Name: | 3-{5-[(4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2-({5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-3-{3-oxo-3-[(trimethylsilyl)oxy]propyl}-1-(trimethylsilyl)-1H-pyrrol-2-yl}methyl)-4-methyl-1H-pyrrol-3-yl}propanoic acid |
| Derivative SMILES: | CCC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)NC1=O |
| Derivative InChIKey: | InChIKey=CRRRAGJDXATQAB-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 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: | C33H44N4O6 |
| Molecular Weight (Monoisotopic Mass): | 592.3261 Da |
| Derivative Type: | TMS_2_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)NC1=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 746 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available