Metabolite Licofelone metabolite M4

Name

Licofelone metabolite M4

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2EYJ92CK7B

CAS number

Not Available

Weight

Average: 395.879
Monoisotopic: 395.128821282

Chemical Formula

C₂₃H₂₂ClNO₃

InChI Key

OCECVTMNVSFNIW-UHFFFAOYSA-N

InChI

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

IUPAC Name

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

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-16f43d5931279a186456
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-0009000000-2817978a22acf97fc418
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9003000000-cada2c9d0219323cd97b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-9665fe663508e617df54
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9034000000-084f177de16e39f34e2c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f7o-0129000000-2cc135a202a4eb1358be

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	186.31378	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.67178	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.27438	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties