Spectrum VF-NPL-LTQ001824 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
direct infusion
3.50 kV
275 C
35
MX_C2_184_p18_C08_POS_iTree_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
ESI Ion Max
1.27543786542741
0.6554454048387591
369.18199038298235
M+Na
137.01090600288404 ppm
0.05058195898232043 Da