Spectrum WA000900 for Acebutolol

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
InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
GOEMGAFJFRBGGG-UHFFFAOYSA-N
C18H28N2O4
336.204907376
O=C(C1=CC(N=C(O)CCC)=CC=C1OCC(O)CNC(C)C)C

Mass Spectral Metadata

NameValue
WA000900
2016.01.19 (Created 2007.08.01, modified 2011.05.06)
Nihon Waters K.K.
CC BY-NC
336.20491
ZQ, Waters
LC-ESI-Q
MS1
ESI
11.300 min
2.1 mm id - 3. 5{mu}m XTerra C18MS
35 C
15 V
ignore rel.int. < 5
positive
0.47437952747688417
0.43179885421816355