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Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive (T3D4323)
Spectrum Details
T3DB ID: | T3D4323 |
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Compound Name: | Coproporphyrin III |
Derivative IUPAC Name: | 3-[9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetramethyl-23-(trimethylsilyl)-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(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(C)=C(CCC(=O)O)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O)[NH]3 |
Derivative InChIKey: | InChIKey=FBNFACLOTLFHSJ-CHWCTVNISA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 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: | C36H38N4O8 |
Molecular Weight (Monoisotopic Mass): | 654.269 Da |
Derivative Type: | TMS_1_6 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(C)=C(CCC(=O)O)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O)[NH]3)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 743 Bytes |
mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available