Spectrum IA000368 for 9-HOTrE

Rating: (*)★(*)★(*)★(*)★(*)☆

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
Natural Product; Lipid Standard
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+
RIGGEAZDTKMXSI-CUHSZNQNSA-N
C18H30O3
294.21949481999997
O=C(O)CCCCCCCC(O)C=CC=CCC=CCC

Mass Spectral Metadata

NameValue
IA000368
2018.11.21
Nils Hoffmann, Dominik Kopczynski, Bing Peng
CC BY-SA
Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
294.21949
Agilent QTof 6545, Agilent Technologies [MS:1000490]
LC-ESI-QTOF
MS2
ESI
CID
20.0 eV
N/A
negative
1.6142191733453624
0.7762753320977455
293.212188720703
[M-H]-