Spectrum VF-NPL-QTOF002593 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
ZVLQJRXSGVAHOI-UHFFFAOYSA-N
C21H32O2
316.240230264
OC=1C=C(C(=C(O)C1CC=C(C)C)CC=C(C)C)CCCCC
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

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_UC_1954
6.172 minutes
3.430668862895756
0.8862027193186697
317.2476
[M+H]+
1.8920994201795056 ppm
-6.002640000133397E-4 Da