Spectrum VF-NPL-QEHF009394 for methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate

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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/C25H26O8/c1-14(2)5-7-16-11-15(6-9-18(16)26)13-25(24(30)32-4)21(22(31-3)23(29)33-25)17-8-10-19(27)20(28)12-17/h5-6,8-12,26-28H,7,13H2,1-4H3
C25H26O8
454.162767792
O=C1OC(C(=O)OC)(C(C=2C=CC(O)=C(O)C2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C
ABJOCPBDVGJFLG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_716_p04_F03_POS_QEHF_418.raw
22
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.803511394142997
0.5953627354730183
455.1700439453125
[M+H]+
1.5243680834027644 ppm
-6.938466875112681E-4 Da