PubChemLite - Lemildipine (C20H22Cl2N2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)COC(=O)N)C(=O)OC(C)C)C2=C(C(=CC=C2)Cl)Cl)C(=O)OC

InChI

InChI=1S/C20H22Cl2N2O6/c1-9(2)30-19(26)16-13(8-29-20(23)27)24-10(3)14(18(25)28-4)15(16)11-6-5-7-12(21)17(11)22/h5-7,9,15,24H,8H2,1-4H3,(H2,23,27)

InChIKey

WTOVRSWDBLIFHU-UHFFFAOYSA-N

Compound name

5-O-methyl 3-O-propan-2-yl 2-(carbamoyloxymethyl)-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

Related CIDs

2D Structure

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]+	457.09276	197.4
[M+Na]+	479.07470	204.8
[M-H]-	455.07820	201.2
[M+NH4]+	474.11930	205.7
[M+K]+	495.04864	200.7
[M+H-H2O]+	439.08274	191.2
[M+HCOO]-	501.08368	204.7
[M+CH3COO]-	515.09933	232.1
[M+Na-2H]-	477.06015	191.7
[M]+	456.08493	204.4
[M]-	456.08603	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.09276

197.4

[M+Na]+

479.07470

204.8

[M-H]-

455.07820

201.2

[M+NH4]+

474.11930

205.7

[M+K]+

495.04864

200.7

[M+H-H2O]+

439.08274

191.2

[M+HCOO]-

501.08368

204.7

[M+CH3COO]-

515.09933

232.1

[M+Na-2H]-

477.06015

191.7

[M]+

456.08493

204.4

[M]-

456.08603

204.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Lemildipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe