Spectrum MoNA001300 for MMV084603

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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/C22H23N3OS/c26-22-24(16-20-12-18-8-4-5-9-21(18)27-20)15-19-14-23(10-11-25(19)22)13-17-6-2-1-3-7-17/h1-9,12,19H,10-11,13-16H2/t19-/m1/s1
QJVVTSYNUZFGTP-LJQANCHMSA-N
C22H23N3OS
377.156183356
O=C1N(CC=2SC=3C=CC=CC3C2)CC4N1CCN(CC=5C=CC=CC5)C4

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
C22H23N3OS
377.156
377.51
pathogen_box_qe_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
1.9049010443144043
0.616264924554754
378.163158297984
[M+H]+
2.6312928537311366 ppm
-9.95058015973882E-4 Da