Spectrum CCMSLIB00005719753 for Portentol

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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/C17H26O5/c1-7-11(5)22-17(9(3)12(7)18)10(4)13-8(2)14(19)16(17,6)15(20)21-13/h7-13,18H,1-6H3
C17H26O5
310.178023932
O=C1OC2C(C(=O)C1(C)C3(OC(C)C(C)C(O)C3C)C2C)C
CVPVGRDVSAJUQS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
Orbitrap
310.178
1
POS_005_Portentol_Comp_2MpNa_@185.787_merged.mzXML
MS2
LDB_POSITIVE
Damien OLIVIER, mpanitchpakdi, Jean-Luc WOLFENDER Pierre-Marie ALLARD
positive
1.3915306767642484
0.35570615889360147
643.346
[2M+Na]+
0.2831073792872202 ppm
1.8213600003491592E-4 Da