Spectrum CCMSLIB00000848310 for NCGC00385749-01!5-nonadecylbenzene-1,3-diol

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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
n/a
n/a
InChI=1S/C25H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h20-22,26-27H,2-19H2,1H3
C25H44O2
376.334130648
OC=1C=C(O)C=C(C1)CCCCCCCCCCCCCCCCCCC
PUNOCEUUYUXUGR-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
376.334
1
positive
G5_GG5_01_2722.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.8371435404015592
0.7048187980522547
415.297
[M+K]+
326.10552929578984 ppm
-0.13543064799995364 Da