Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive (T3D4323)
Spectrum Details
| T3DB ID: | T3D4323 |
|---|---|
| Compound Name: | Coproporphyrin III |
| Derivative IUPAC Name: | 3-[20-(2-carboxyethyl)-5,9,14,19-tetramethyl-10,15-bis({3-oxo-3-[(trimethylsilyl)oxy]propyl})-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid |
| Derivative SMILES: | CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]3 |
| Derivative InChIKey: | InChIKey=SACMSDQGLLVSCH-BZOIMVPNSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 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: | C36H38N4O8 |
| Molecular Weight (Monoisotopic Mass): | 654.269 Da |
| Derivative Type: | TMS_2_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]3)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available