Spectrum VF-NPL-QEHF020989 for 2,4-bis(3-methylbut-2-enyl)-5-pentylbenzene-1,3-diol

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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/C21H32O2/c1-6-7-8-9-17-14-20(22)19(13-11-16(4)5)21(23)18(17)12-10-15(2)3/h10-11,14,22-23H,6-9,12-13H2,1-5H3
C21H32O2
316.240230264
OC=1C=C(C(=C(O)C1CC=C(C)C)CC=C(C)C)CCCCC
ZVLQJRXSGVAHOI-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
-0.00476241243751474 Da
direct injection
3.833302823558366
334.2740478515625
[M+NH4]+
35HCD
MX_UC_1954_p25_B06_8.raw
17
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
0.6433416584156207
14.247030148237933 ppm