Spectrum MoNA037423 for COPROPORPHYRIN III

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
C36H38N4O8
654.268964176
O=C(O)CCC=1C2=NC(=CC=3NC(C=C4NC(=CC5=NC(=C2)C(=C5CCC(=O)O)C)C(=C4CCC(=O)O)C)=C(C3C)CCC(=O)O)C1C
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13?,26-13-,27-14?,28-15-,29-14-,30-15-,31-16-,32-16-
XNBNKCLBGTWWSD-HROAFSBNSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C36H38N4O8
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
1.6279883083489124
0.5529027158884406
655.2762402
[M+H]+
1.0590586954311545 ppm
-6.939760000932438E-4 Da