Spectrum MoNA001446 for MMV688466

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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/C24H24FN5O2S/c1-30-12-10-27-24(30)17-26-11-13-33(31,32)22-7-3-6-21(15-22)29-23-9-8-19(16-28-23)18-4-2-5-20(25)14-18/h2-10,12,14-16,26H,11,13,17H2,1H3,(H,28,29)
YIPAURBUIQKDKE-UHFFFAOYSA-N
C24H24FN5O2S
465.16347422800004
O=S(=O)(C=1C=CC=C(C1)NC=2N=CC(=CC2)C3=CC=CC(F)=C3)CCNCC4=NC=CN4C

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
C24H24N5O2FS
465.163
465.54
pathogen_box_qe_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
0.7862596051153278
0.3164141418279868
466.170741734998
[M+H]+
1.5069435705842615 ppm
-7.024930020520515E-4 Da