CID 169501870

Amlodipine metabolite m3/m5/m8

Structural Information

Molecular Formula

C₂₀H₂₅ClN₂O₆

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)O)Cl)C(=O)OC)C)COCCN

InChI

InChI=1S/C20H25ClN2O6/c1-4-29-20(26)17-13(10-28-9-8-22)23-11(2)15(19(25)27-3)16(17)12-6-5-7-14(24)18(12)21/h5-7,16,23-24H,4,8-10,22H2,1-3H3

InChIKey

GJQPRUDQAPUWFY-UHFFFAOYSA-N

Compound name

3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chloro-3-hydroxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 424.1401 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	425.147376	197.6
[M+Na]+	447.129318	204.2
[M-H]-	423.132824	200.2
[M+NH4]+	442.173923	205.8
[M+K]+	463.103258	199.8
[M+H-H2O]+	407.137360	189.9
[M+HCOO]-	469.138301	209.7
[M+CH3COO]-	483.153951	225.6
[M+Na-2H]-	445.114766	193.7
[M]+	424.13955142	203.0
[M]-	424.14064858	203.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.