Spectrum LU050851 for Farglitazar

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/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1
ZZCHHVUQYRMYLW-HKBQPEDESA-N
C34H30N2O5
546.21547206
O=C(O)C(NC=1C=CC=CC1C(=O)C=2C=CC=CC2)CC3=CC=C(OCCC=4N=C(OC4C)C=5C=CC=CC5)C=C3

Mass Spectral Metadata

NameValue
LU050851
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
15
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
546.2155
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
20.138 min
0.1% formic acid
methanol
5945533.107422
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.7373852736631532
0.5108157741830608
545.2082
[M-H]-
0.0072265972081689556 ppm
3.940000055990822E-6 Da