Spectrum VF-NPL-QEHF001935 for [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate

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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/C21H26O5/c1-15(22)26-19(12-8-16-6-10-18(23)11-7-16)5-3-2-4-17-9-13-20(24)21(25)14-17/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3
C21H26O5
358.178023932
O=C(OC(CCC1=CC=C(O)C=C1)CCCCC2=CC=C(O)C(O)=C2)C
HLPXMGYELYMAQM-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C1_530_p3_D09_POS_QEHF_128.raw
19
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.086678331224487
0.35908237878695937
376.2118225097656
[M+NH4]+
12.709388563271565 ppm
-0.004781422234373167 Da