Spectrum CCMSLIB00000077112 for Fluocinonide

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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
C26H32F2O7
494.211609804
O=C1C=CC2(C(=C1)C(F)CC3C4CC5OC(OC5(C(=O)COC(=O)C)C4(C)CC(O)C32F)(C)C)C
InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1
WJOHZNCJWYWUJD-IUGZLZTKSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
494.212
1
NCP003106_G2_H11_BB5_01_15708.mzXML
MS2
GNPS-NIH-CLINICALCOLLECTION2
negarg, Garg_Neha, Dorrestein
positive
5.512924650877011
0.8647691274440665
495.222
[M+H]+
4.887093061299298 ppm
0.002420196000002761 Da