Spectrum LU071604 for SR271425

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
C22H27N3O3S
InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26)
GWLFIMOOGVXSMZ-UHFFFAOYSA-N
413.177312724
O=C1C2=CC(OC)=CC=C2SC=3C(=CC=C(NCCN(CC)CC)C13)CN=CO

Mass Spectral Metadata

NameValue
LU071604
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
413.1773
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
60
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
14.230 min
0.1% formic acid
methanol
16110696
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.3492393373807665
0.38930818020230856
414.1846
[M+H]+
1.6483567954981657 ppm
-6.827240000006896E-4 Da