Spectrum FiehnHILIC000699 for Pirenperone

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
HXCNRYXBZNHDNE-UHFFFAOYSA-N
C23H24FN3O2
393.185255228
O=C1C(=C(N=C2C=CC=CN12)C)CCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3
InChI=1S/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3

Mass Spectral Metadata

NameValue
M + 0
570
positive
HCD (NCE 20-30-40%)
3.501117
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.763463546037946
0.30724033279201085
394.192
[M+H]+
3.1082010797017507 ppm
-0.0012252280000097926 Da