Spectrum VF-NPL-QEHF004235 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
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
C19H22O6
346.141638424
O=C(OC1CC(=C)C2CC(O)C(=C)C2C3OC(=O)C(=C)C13)C(=C)CO
KHSCYOFDKADJDJ-NQLMQOPMSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_184_p18_C08_POS_QEHF_742.raw
13
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.978832529646205
0.6683470347549991
369.130859375
[M+Na]+
1.4874101855315516 ppm
-5.490490000283899E-4 Da