Spectrum VF-NPL-QTOF006916 for Brazilin

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
UWHUTZOCTZJUKC-JKSUJKDBSA-N
C16H14O5
286.084123548
OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1
InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
10 V
NP_C1_133
1.06 minutes
0.5793248894686129
0.2785963816999716
285.0772
[M-H]-
1.2363387882845285 ppm
3.524520000155462E-4 Da