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 DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file739 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available