Spectrum VF-NPL-QEHF005270 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
45HCD
MX_C2_310_p20_G04_POS_QEHF_1408.raw
19
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.153062611994538
0.6872935566835792
421.1492919921875
[M+H]+
1.6867078396987387 ppm
-7.103558124867959E-4 Da