Spectrum CCMSLIB00005724285 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
O=C1NC(O)(C(=O)N(C)C1CC2=CNC3=CC=CC(=C32)[N+](=O)[O-])CC=4C=CC=CC4
C21H20N4O5
408.14336973999997
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
negative
2.3114352078452365
0.5305461759769613
407.135
[M-H]-
2.6864307907389926 ppm
-0.0010937399999875197 Da