Spectrum VF-NPL-QEHF027353 for ISOROTENONE

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
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-9,11,20-21H,10H2,1-4H3
C23H22O6
394.141638424
O=C1C2=CC=C3OC(=CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14)C(C)C
DJDRQIXLFYUYAA-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_UC_2566_p8_F02_9.raw
10
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.571316069301177
393.1343688964844
0.4804529576779141
[M-H]-
0.016463796783841037 ppm
6.472484358255315E-6 Da