Metabolite Glycopyrronium M9 Metabolite

Name

Glycopyrronium M9 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

XY6HY5ZM28

CAS number

Not Available

Weight

Average: 220.268
Monoisotopic: 220.109944375

Chemical Formula

C₁₃H₁₆O₃

InChI Key

WFLUEQCOAQCQLP-UHFFFAOYSA-N

InChI

InChI=1S/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)

IUPAC Name

2-cyclopentyl-2-hydroxy-2-phenylacetic acid

SMILES

OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0920000000-29e281dc1fd735bca779
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-6950000000-242488c4309ece59daca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-0900000000-8ace9f2f6da375e3a640
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9200000000-b0081c1482497326fc16
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3900000000-23293fda4c3731b33cc6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-0ec87e373452e53d2f61

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	146.97011	predicted	DeepCCS 1.0 (2019)
[M+H]+	149.36569	predicted	DeepCCS 1.0 (2019)
[M+Na]+	155.38306	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties