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 DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file749 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available