Spectrum LU063103 for SSR161421

Rating: (*)★(*)★(*)★(*)★(*)★

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/C25H20N4O2/c1-31-19-13-11-18(12-14-19)25(30)29-24-21(15-26)23(20-9-5-6-10-22(20)28-24)27-16-17-7-3-2-4-8-17/h2-14H,16H2,1H3,(H2,27,28,29,30)
FFHQNQNMELQOEF-UHFFFAOYSA-N
C25H20N4O2
408.15862588
N#CC1=C(N=C(O)C2=CC=C(OC)C=C2)N=C3C=CC=CC3=C1NCC=4C=CC=CC4

Mass Spectral Metadata

NameValue
MS2
LU063103
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
408.1586
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
ESI
HCD
45
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
16.963 min
0.1% formic acid
methanol
20566598
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
0.44334080497659867
0.16371218110955013
409.1659
[M+H]+
1.7007282375353476 ppm
-6.958799999665644E-4 Da