Spectrum VF-NPL-QEHF014397 for Sinensetin

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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/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3
C20H20O7
372.12090298
O=C1C=C(OC=2C=C(OC)C(OC)=C(OC)C12)C=3C=CC(OC)=C(OC)C3
LKMNXYDUQXAUCZ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
NP_C4_17_p7_E03_POS_QEHF_182.raw
72
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.397247560704108
0.6247948727280702
373.128173828125
[M+H]+
1.8737579309807615 ppm
-6.991518749828174E-4 Da