PubChemLite - Palonidipine hydrochloride (C29H34FN3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)CN(C)CC2=CC=CC=C2)C3=C(C=CC(=C3)[N+](=O)[O-])F)C(=O)OC

InChI

InChI=1S/C29H34FN3O6/c1-18-24(27(34)38-6)26(22-14-21(33(36)37)12-13-23(22)30)25(19(2)31-18)28(35)39-17-29(3,4)16-32(5)15-20-10-8-7-9-11-20/h7-14,26,31H,15-17H2,1-6H3

InChIKey

MUNSLZPCNUVWCH-UHFFFAOYSA-N

Compound name

5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluoro-5-nitrophenyl)-2,6-dimethyl-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]+	540.25044	226.6
[M+Na]+	562.23238	236.8
[M+NH4]+	557.27698	228.8
[M+K]+	578.20632	234.9
[M-H]-	538.23588	229.7
[M+Na-2H]-	560.21783	230.8
[M]+	539.24261	228.5
[M]-	539.24371	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.25044

226.6

[M+Na]+

562.23238

236.8

[M+NH4]+

557.27698

228.8

[M+K]+

578.20632

234.9

[M-H]-

538.23588

229.7

[M+Na-2H]-

560.21783

230.8

[M]+

539.24261

228.5

[M]-

539.24371

228.5

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

Palonidipine hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe