Spectrum CCMSLIB00000078570 for Atovaquone (Atavaquone)

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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
95233-18-4
C22H19ClO3
366.102272148
O=C1C(O)=C(C(=O)C=2C=CC=CC12)C3CCC(C4=CC=C(Cl)C=C4)CC3
InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-
KUCQYCKVKVOKAY-CTYIDZIISA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
366.102
1
Plate9_21_40_GC5_01_15753.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
4.334982984376841
0.8312629696447885
367.11
[M+H]+
0.6596061125654419 ppm
-2.4214799998389935E-4 Da