Metabolite Licofelone metabolite M2

Name

Licofelone metabolite M2

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

N592TK2WFT

CAS number

Not Available

Weight

Average: 395.879
Monoisotopic: 395.128821282

Chemical Formula

C₂₃H₂₂ClNO₃

InChI Key

QUCLYFKWRYCDCG-UHFFFAOYSA-N

InChI

InChI=1S/C23H22ClNO3/c1-23(2)12-18-21(14-6-4-3-5-7-14)22(15-8-9-16(24)19(26)10-15)17(11-20(27)28)25(18)13-23/h3-10,26H,11-13H2,1-2H3,(H,27,28)

IUPAC Name

2-[6-(4-chloro-3-hydroxyphenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-yl]acetic acid

SMILES

CC1(C)CN2C(CC(O)=O)=C(C(=C2C1)C1=CC=CC=C1)C1=CC(O)=C(Cl)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-29fa5aa3a3888d476310
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-0009000000-bdab6b415231ec79a373
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-9665fe663508e617df54
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-0009000000-5280b82e2a061f531cdb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-003u-0069000000-6167842926e67a1233ec
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-9033000000-1f434b7b43e392d701d7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.65346	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.04903	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.44247	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties