Spectrum IA000445 for 16-HDoHE

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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
Natural Product; Lipid Standard
InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+
CSXQXWHAGLIFIH-VUARBJEWSA-N
C22H32O3
344.23514488399996
O=C(O)CCC=CCC=CCC=CCC=CCC(O)C=CC=CCC

Mass Spectral Metadata

NameValue
IA000445
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
344.23514
Agilent QTof 6545, Agilent Technologies [MS:1000490]
LC-ESI-QTOF
MS2
[M-H]-
ESI
CID
10.0 eV
N/A
negative
1.4071508673262934
0.6111178568851839
343.227905273438