Spectrum FiehnHILIC000244 for Carvedilol

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
OGHNVEJMJSYVRP-UHFFFAOYSA-N
C24H26N2O4
406.189257312
OC(COC1=CC=CC=2NC=3C=CC=CC3C12)CNCCOC=4C=CC=CC4OC
InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3

Mass Spectral Metadata

NameValue
M + 0
3.17165
positive
HCD (NCE 20-30-40%)
479
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)
2.2835011749239524
0.6149069235515056
407.1962
[M+H]+
2.5228919130857923 ppm
-0.0010273120000192648 Da