PubChemLite - Niguldipine (C36H39N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3

InChIKey

SVJMLYUFVDMUHP-UHFFFAOYSA-N

Compound name

5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 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]+	610.29118	248.7
[M+Na]+	632.27312	262.6
[M+NH4]+	627.31772	253.6
[M+K]+	648.24706	255.2
[M-H]-	608.27662	257.4
[M+Na-2H]-	630.25857	258.1
[M]+	609.28335	253.1
[M]-	609.28445	253.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.29118

248.7

[M+Na]+

632.27312

262.6

[M+NH4]+

627.31772

253.6

[M+K]+

648.24706

255.2

[M-H]-

608.27662

257.4

[M+Na-2H]-

630.25857

258.1

[M]+

609.28335

253.1

[M]-

609.28445

253.1

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

Niguldipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe