PubChemLite - Lercanidipine (C36H41N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3

InChIKey

ZDXUKAKRHYTAKV-UHFFFAOYSA-N

Compound name

5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-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]+	612.30684	249.6
[M+Na]+	634.28878	247.1
[M-H]-	610.29228	258.8
[M+NH4]+	629.33338	247.2
[M+K]+	650.26272	240.1
[M+H-H2O]+	594.29682	240.4
[M+HCOO]-	656.29776	262.8
[M+CH3COO]-	670.31341	262.1
[M+Na-2H]-	632.27423	247.4
[M]+	611.29901	250.0
[M]-	611.30011	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.30684

249.6

[M+Na]+

634.28878

247.1

[M-H]-

610.29228

258.8

[M+NH4]+

629.33338

247.2

[M+K]+

650.26272

240.1

[M+H-H2O]+

594.29682

240.4

[M+HCOO]-

656.29776

262.8

[M+CH3COO]-

670.31341

262.1

[M+Na-2H]-

632.27423

247.4

[M]+

611.29901

250.0

[M]-

611.30011

250.0

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

Lercanidipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe