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Spectrum Details
HMDB ID:HMDB0001956
Compound Name:Heptacarboxylporphyrin III
Derivative IUPAC Name:Not Available
Derivative SMILES:CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=C(CC(=O)O)C(CCC(=O)O)=C(C=C5N=C(C=C1[NH]2)C(CCC(=O)O)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3CC(=O)O[Si](C)(C)C
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - Heptacarboxylporphyrin III 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
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:C40H40N4O14
Molecular Weight (Monoisotopic Mass):800.2541 Da
Derivative Type:TMS_1_6
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=C(CCC(=O)O)C2=CC3=NC(=CC4=C(CC(=O)O)C(CCC(=O)O)=C(C=C5N=C(C=C1[NH]2)C(CCC(=O)O)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3CC(=O)O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file739 Bytes
mzML formatted file (MZML)Download file4.66 KB
References
Not Available