Spectrum VF-NPL-QEHF005268 for isorhapontin

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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/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
C21H24O9
420.142032348
OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=CC3=CC=C(O)C(OC)=C3)C1
KLPUXMNQDCUPNO-DXKBKAGUSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_310_p20_G04_POS_QEHF_1406.raw
19
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.6264834038879106
0.6247026853476902
438.17584228515614
[M+NH4]+
10.886184000920911 ppm
-0.004770062843874712 Da