Spectrum VF-NPL-QEHF013477 for Dihydrogedunin

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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/C28H36O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h9,12,14,17-18,20-22H,7-8,10-11,13H2,1-6H3
C28H36O7
484.246103492
O=C(OC1CC2C(C(=O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)(C)C)C
ROWFSYNHZPRCKO-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
13
35HCD
NP_C3_115_p2_D05_POS_QEHF_22.raw
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.829501330143679
0.7573636709872269
485.25335693359386
[M+H]+
1.4766686224271692 ppm
-7.165584061112895E-4 Da