Spectrum VF-NPL-QTOF007243 for cynaropicrin

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  • 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
KHSCYOFDKADJDJ-NQLMQOPMSA-N
C19H22O6
346.141638424
O=C(OC1CC(=C)C2CC(O)C(=C)C2C3OC(=O)C(=C)C13)C(=C)CO
InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
MX_C2_184
3.1063 minutes
7.975357658511811
0.9705724746381797
347.1489
[M+H]+
2.0406920488046425 ppm
-7.08423999981278E-4 Da