Metabolite Levamlodipine M4 metabolite

Name

Levamlodipine M4 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

S5K9Z6C3HR

CAS number

Not Available

Weight

Average: 335.74
Monoisotopic: 335.0560503

Chemical Formula

C₁₆H₁₄ClNO₅

InChI Key

LVNJJYWFSCGLNZ-UHFFFAOYSA-N

InChI

InChI=1S/C16H14ClNO5/c1-8-12(16(22)23-2)13(9-5-3-4-6-10(9)17)14(15(20)21)11(7-19)18-8/h3-6,19H,7H2,1-2H3,(H,20,21)

IUPAC Name

4-(2-chlorophenyl)-2-(hydroxymethyl)-5-(methoxycarbonyl)-6-methylpyridine-3-carboxylic acid

SMILES

COC(=O)C1=C(C)N=C(CO)C(C(O)=O)=C1C1=CC=CC=C1Cl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gbi-0009000000-051b191756a37cfb1aa6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gbi-0039000000-72a456d59ee2bb9d8bcc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-2092000000-d854871120a91ed49be6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00gi-0290000000-95bdb8d255c299bc6569
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-8096000000-879d4a8fbdf5462ad3a6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9050000000-a72eaa0ac38bee8c63f6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	170.59322	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.95125	predicted	DeepCCS 1.0 (2019)
[M+Na]+	179.88243	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties