Spectrum FiehnHILIC000191 for Anastrozole

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
YBBLVLTVTVSKRW-UHFFFAOYSA-N
C17H19N5
293.16404560800004
N#CC(C1=CC(=CC(=C1)C(C#N)(C)C)CN2N=CN=C2)(C)C
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3

Mass Spectral Metadata

NameValue
M + 0
positive
HCD (NCE 20-30-40%)
86
0.9790667
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)
0.8871528198170073
0.33616276913027243
294.1708
[M+H]+
4.132320407233726 ppm
-0.0012156080000522707 Da