Spectrum VF-NPL-QTOF008092 for isokaempferide

Rating: (*)★(*)★(*)★(*)★(*)☆
  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
VJJZJBUCDWKPLC-UHFFFAOYSA-N
C16H12O6
300.06338810399996
O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3
InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
MX_C4_34
4.784 minutes
0.34494270043474284
0.31398037687429314
301.0707
[M+H]+
2.1858785991707337 ppm
-6.581039999673521E-4 Da