Spectrum VF-NPL-QEHF001265 for 2,4,18-trihydroxy-15-(3-hydroxy-3-methylbutyl)-7,9,13-trioxapentacyclo[10.8.0.0³,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-1(12),2,5,10,14,16,18-heptaen-20-one

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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/C22H20O8/c1-21(2,26)6-5-10-3-4-11(23)14-17(24)15-12(29-19(10)14)9-13-16(18(15)25)22(27)7-8-28-20(22)30-13/h3-4,7-9,20,23,25-27H,5-6H2,1-2H3
C22H20O8
412.1158176
O=C1C=2C(O)=C3C(OC4OC=CC34O)=CC2OC5=C1C(O)=CC=C5CCC(O)(C)C
VXTQFTUOAJRUDO-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C1_281_p21_G04_NEG_QEHF_60.raw
20
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.955588800773469
0.5110093593082894
411.1085510253906
[M-H]-
0.022926768557422386 ppm
9.425390601336403E-6 Da