Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive (MMDBc0000576)
Spectrum Details
MiMe ID: | MMDBc0000576 |
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Compound Name: | Mesobilirubinogen |
Derivative IUPAC Name: | 3-{2-[(3-{3-[(tert-butyldimethylsilyl)oxy]-3-oxopropyl}-5-[(4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl)methyl]-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-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[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O |
Derivative InChIKey: | InChIKey=ZJEPQOKZGUSHHW-UHFFFAOYNA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 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 |
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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: | TBDMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available