Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive (T3D4438)
Spectrum Details
| T3DB ID: | T3D4438 |
|---|---|
| Compound Name: | Coproporphyrinogen III |
| Derivative IUPAC Name: | 3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-22-(trimethylsilyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid |
| Derivative SMILES: | CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3 |
| Derivative InChIKey: | InChIKey=JQNYBCWOYVMTRY-UHFFFAOYSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 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: | C36H44N4O8 |
| Molecular Weight (Monoisotopic Mass): | 660.3159 Da |
| Derivative Type: | TMS_1_7 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=C2CC3=C(C)C(CCC(=O)O)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)[NH]2)[NH]5)N4[Si](C)(C)C)[NH]3)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 739 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available