Spectrum MSJ00199 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
446.12129690399996
O=C(OCCO)C1=CC=C(C=C1)C(=O)OCCOC(=O)C2=CC=C(C=C2)C(=O)OCCO

Mass Spectral Metadata

NameValue
2020.03.05
MSJ00199
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
40 V
CID
ESI
positive
2.1507060904192996
0.7440932414814174
447.12858
[M+H]+
1.536256080885841 ppm
-6.869039999628512E-4 Da