Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive (CDB004876)
Spectrum Details
| CDB ID: | CDB004876 |
|---|---|
| Compound Name: | Biliverdin |
| Derivative IUPAC Name: | 3-[(2Z)-2-{[3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1-(trimethylsilyl)-1H-pyrrol-2-yl]methylidene}-5-{[(2Z)-4-ethenyl-3-methyl-5-oxo-1-(trimethylsilyl)-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid |
| Derivative SMILES: | C=CC1=C(C)/C(=C/C2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)N([Si](C)(C)C)C1=O |
| Derivative InChIKey: | InChIKey=UODWSUATLKQXOP-OVZURFHTSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 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: | C33H34N4O6 |
| Molecular Weight (Monoisotopic Mass): | 582.2478 Da |
| Derivative Type: | TMS_2_10 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C=CC1=C(C)/C(=C/C2=N/C(=C\C3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)C(CCC(=O)O)=C2C)N([Si](C)(C)C)C1=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available