Spectrum CCMSLIB00000077054 for Labetalol

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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
32780-64-6
C19H24N2O3
328.17869262799996
O=C(N)C1=CC(=CC=C1O)C(O)CNC(C)CCC=2C=CC=CC2
InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
SGUAFYQXFOLMHL-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
328.179
1
NCP003017_E2_F11_BA8_01_15703.mzXML
MS2
GNPS-NIH-CLINICALCOLLECTION2
Garg_Neha, Dorrestein, lfnothias
positive
3.245175101759353
0.5213502513682957
329.188
[M+H]+
4.062638978404898 ppm
0.0013373720000231515 Da