Spectrum MoNA001640 for MMV687729

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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/C22H22F2N2O3/c23-19-10-17(26-13-18(14-27)29-22(26)28)11-20(24)21(19)16-6-8-25(9-7-16)12-15-4-2-1-3-5-15/h1-6,10-11,18,27H,7-9,12-14H2/t18-/m1/s1
NSJSZWWHLTXYLL-GOSISDBHSA-N
C22H22F2N2O3
400.15984900399997
O=C1OC(CO)CN1C=2C=C(F)C(=C(F)C2)C3=CCN(CC=4C=CC=CC4)CC3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
C22H22N2O3F2
400.16
400.42
pathogen_box_qe_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
1.0395446647636004
0.4999153108790088
401.166961718078
[M+H]+
2.1369803691384663 ppm
-8.572859219384554E-4 Da