Spectrum MoNA001310 for MMV661713

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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/C21H19BrN6/c22-18-11-17(13-24-14-18)19-12-20(25-7-4-9-28-10-8-23-15-28)27-21(26-19)16-5-2-1-3-6-16/h1-3,5-6,8,10-15H,4,7,9H2,(H,25,26,27)
KOVRKEORCJCTNU-UHFFFAOYSA-N
C21H19BrN6
434.085456708
BrC1=CN=CC(=C1)C=2N=C(NC(=NCCCN3C=NC=C3)C2)C=4C=CC=CC4

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
C21H19N6Br
434.085
435.33
pathogen_box_qe_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
0.744164866919155
0.28198131907488533
435.092559814453
[M+H]+
1.9924347760386774 ppm
-8.668935469700045E-4 Da