Spectrum NGA00459 for Haematoidin

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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
Polypyrroles
InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
BPYKTIZUTYGOLE-IFADSCNNSA-N
C33H36N4O6
584.2634848719999
O=C(O)CCC1=C(NC(C=C2N=C(O)C(=C2C=C)C)=C1C)CC=3NC(C=C4N=C(O)C(C=C)=C4C)=C(C3CCC(=O)O)C

Mass Spectral Metadata

NameValue
NGA00459
2018.04.04
Nogawa T, Okano A, CSRS, RIKEN
BY-CC
584.6781
Agilent 6410 Triple Quadrupole LC/MS system
LC-ESI-QQQ
MS2
positive
5.4880035716657956
0.9263616831097796
[M+H]+
585.2714548719999
0.0 ppm
0.0 Da