Spectrum FiehnHILIC002788 for L-694,247

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
HKXMQLISPYELRD-UHFFFAOYSA-N
C20H21N5O3S
411.136510532
O=S(=O)(NC1=CC=C(C=C1)CC2=NOC(=N2)C3=CC=C4NC=C(C4=C3)CCN)C
InChI=1S/C20H21N5O3S/c1-29(26,27)25-16-5-2-13(3-6-16)10-19-23-20(28-24-19)14-4-7-18-17(11-14)15(8-9-21)12-22-18/h2-7,11-12,22,25H,8-10,21H2,1H3

Mass Spectral Metadata

NameValue
M + 0
15 eV
4.970767
negative
764
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.4940372052348285
0.4907295760815651
410.129
[M-H]-
0.5718493449110555 ppm
-2.345319999790263E-4 Da