Spectrum LU022556 for PharmaGSID_48507

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/C18H18F2N4O3/c1-18(2,26)9-22-17-21-8-11-14(7-15(25)24(3)16(11)23-17)27-13-5-4-10(19)6-12(13)20/h4-8,26H,9H2,1-3H3,(H,21,22,23)
KOKXXPKAPFSRCR-UHFFFAOYSA-N
C18H18F2N4O3
376.134696876
O=C1C=C(OC2=CC=C(F)C=C2F)C=3C=NC(=NC3N1C)NCC(O)(C)C

Mass Spectral Metadata

NameValue
LU022556
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
376.1347
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
90
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
16.608 min
0.1% formic acid
methanol
5668940.082031
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
2.379057652511809
0.6493838188925124
375.1274
[M-H]-
0.05565042704898273 ppm
-2.0876000007774564E-5 Da