Metabolite Levamlodipine M12 metabolite

Name

Levamlodipine M12 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

7DYI36G762

CAS number

Not Available

Weight

Average: 421.83
Monoisotopic: 421.0928297

Chemical Formula

C₂₀H₂₀ClNO₇

InChI Key

WYLSEDHKQJBUIA-UHFFFAOYSA-N

InChI

InChI=1S/C20H20ClNO7/c1-4-29-20(26)18-14(9-28-10-15(23)24)22-11(2)16(19(25)27-3)17(18)12-7-5-6-8-13(12)21/h5-8H,4,9-10H2,1-3H3,(H,23,24)

IUPAC Name

2-{[4-(2-chlorophenyl)-3-(ethoxycarbonyl)-5-(methoxycarbonyl)-6-methylpyridin-2-yl]methoxy}acetic acid

SMILES

CCOC(=O)C1=C(C2=CC=CC=C2Cl)C(C(=O)OC)=C(C)N=C1COCC(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ox-0009000000-ffbbe7965870763c2e43
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-2019100000-254e6587b3bb6c76c6a6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gba-0009100000-e85e428872e6e0943cc6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-2009000000-9a88183070f33a089715
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxr-0049000000-b38d2b682d1cec663139
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9057000000-e8cd578c2bf53efe975c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	191.43054	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.78853	predicted	DeepCCS 1.0 (2019)
[M+Na]+	200.77422	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties