Metabolite Salmeterol O-dealkylated Metabolite

Name

Salmeterol O-dealkylated Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 297.351
Monoisotopic: 297.157622845

Chemical Formula

C₁₅H₂₃NO₅

InChI Key

JEHDZGWAWAECKU-UHFFFAOYSA-N

InChI

InChI=1S/C15H23NO5/c17-10-12-8-11(5-6-13(12)18)14(19)9-16-7-3-1-2-4-15(20)21/h5-6,8,14,16-19H,1-4,7,9-10H2,(H,20,21)

IUPAC Name

6-({2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexanoic acid

SMILES

OCC1=C(O)C=CC(=C1)C(O)CNCCCCCC(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-0190000000-7779cd724fa3ceea02c1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-a2c28e92477699562e72
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0290000000-f21bb483a9d834921b1f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q1-2960000000-0ff60332467aafb4cc70
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-4950000000-632ad00ede84a921a250
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fdt-2920000000-49b937b9d659691a8b6e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.2389	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.59694	predicted	DeepCCS 1.0 (2019)
[M+Na]+	175.6902	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties