Spectrum MSJ00198 for 1,2-Bis(p-(2-hydroxyethoxycarbonyl)benzoyloxy)ethane

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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
Non-natural product
InChI=1S/C22H22O10/c23-9-11-29-19(25)15-1-5-17(6-2-15)21(27)31-13-14-32-22(28)18-7-3-16(4-8-18)20(26)30-12-10-24/h1-8,23-24H,9-14H2
SMNDVBDBKRCKDY-UHFFFAOYSA-N
C22H22O10
446.121296904
O=C(OCCO)C1=CC=C(C=C1)C(=O)OCCOC(=O)C2=CC=C(C=C2)C(=O)OCCO

Mass Spectral Metadata

NameValue
MSJ00198
2020.03.06
Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
CC BY
Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
446.1213
X500R QTOF (AB Sciex Pte. Ltd, USA)
ESI-QTOF
MS2
25 V
CID
ESI
positive
1.7055251426109976
0.6649352111571166
447.1286
[M+H]+
1.4915261515665659 ppm
-6.669040000133464E-4 Da