Spectrum VF-NPL-LTQ004456 for 2-[3,4-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enoxy)-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-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/C25H28O8/c1-12(2)5-6-31-20-8-13(7-15-22(29)24(30)25(3,4)33-23(15)20)18-11-17(28)21-16(27)9-14(26)10-19(21)32-18/h5,7-10,18,22,24,26-27,29-30H,6,11H2,1-4H3
C25H28O8
456.178417856
O=C1C=2C(O)=CC(O)=CC2OC(C3=CC(OCC=C(C)C)=C4OC(C)(C)C(O)C(O)C4=C3)C1
LNFRDRVVARCALE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_1112_p14_H10_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.9685263362228258
0.6017792477362701
455.2560339355469
M-H
186.4710695056803 ppm
0.08489207954687572 Da