Spectrum MoNA011514 for Resolvin D1

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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
InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1
OIWTWACQMDFHJG-CCFUIAGSSA-N
C22H32O5
376.22497412399997
O=C(O)CCC=CCC(O)C(O)C=CC=CC=CC=CC(O)CC=CCC

Mass Spectral Metadata

NameValue
20(NCE)
Acquity UPLC BEH C18 Column, 130Å, 1.7 µm, 2.1 mm X 100 mm
HCD
Thermo Q Exactive HF
LC-ESI-ITFT
9.55
0.1% Acetic Acid
10:90 IPA:ACN
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
Oliver Fiehn, Shen Tong, Patrick Fitzgerald, Gregory Byram
negative
2.2360574675311042
0.7464143198879233
375.2177
[M-H]-
0.004999764133998834 ppm
1.8759999989015341E-6 Da