Spectrum CCMSLIB00005724278 for Hydroxy thaxtomin C

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
C21H20N4O5
408.14336973999997
O=C1NC(O)(C(=O)N(C)C1CC2=CNC3=CC=CC(=C32)[N+](=O)[O-])CC=4C=CC=CC4
InChI=1S/C21H20N4O5/c1-24-17(10-14-12-22-15-8-5-9-16(18(14)15)25(29)30)19(26)23-21(28,20(24)27)11-13-6-3-2-4-7-13/h2-9,12,17,22,28H,10-11H2,1H3,(H,23,26)
CRDXCBHAFGPWRN-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
Orbitrap
408.143
1
t.f0c337f3d4f44e9aa5acc3f2f2a84ad0/spectra/specs_ms.mgf;
MS2
GNPS-LIBRARY
Dawn R.D. Bignell, jingyul, Jingyu Liu
positive
2.6617954349145063
0.768031814762408
409.187
[M+H]+
87.1490541000639 ppm
0.035660260000042854 Da