Metabolite CVT-2535

Name

CVT-2535

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

EIU92KG3IM

CAS number

Not Available

Weight

Average: 193.246
Monoisotopic: 193.110278727

Chemical Formula

C₁₁H₁₅NO₂

InChI Key

KTFDFQUFPAMBEX-UHFFFAOYSA-N

InChI

InChI=1S/C11H15NO2/c1-8-4-3-5-9(2)11(8)12-10(14)6-7-13/h3-5,13H,6-7H2,1-2H3,(H,12,14)

IUPAC Name

N-(2,6-dimethylphenyl)-3-hydroxypropanamide

SMILES

CC1=CC=CC(C)=C1NC(=O)CCO

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-5900000000-2baffb1cc385ede7fc98
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0592-6900000000-2d6a7632d9265b8513ba
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-9600000000-e13de8442ee5ce9b5bc6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-044063c34c318c83ab25
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-6900000000-610c2832173da312bd2f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-fe50cbfc7a2e6c7a1ea4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	138.26537	predicted	DeepCCS 1.0 (2019)
[M+H]+	140.68938	predicted	DeepCCS 1.0 (2019)
[M+Na]+	148.49902	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties