Spectrum CCMSLIB00005720305 for Xanthommatin

Rating: (*)★(*)★(*)★(*)★(*)☆

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
521-58-4
98312
InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)
C20H13N3O8
423.07026437600007
O=C(O)C1=NC=2C(=O)C=C3OC=4C=CC=C(C(=O)CC(N)C(=O)O)C4N=C3C2C(O)=C1
QLAHWTNCEYYDRR-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
[M+H]+
LC-ESI
Crude
Hybrid FT
423.07
1
f.duplais/Butterfly/Vc_1.mzXML;
MS2
GNPS-LIBRARY
duplais, Duplais
positive
2.3291617782725544
0.524272927088269
424.078
0.5526719143507008 ppm
-2.343760000940165E-4 Da