PubChemLite - Dexniguldipine (C36H39N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C([C@H](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/t33-/m1/s1

InChIKey

SVJMLYUFVDMUHP-MGBGTMOVSA-N

Compound name

5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl (4R)-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	250.8
[M+Na]+	632.27312	248.6
[M-H]-	608.27662	259.7
[M+NH4]+	627.31772	247.9
[M+K]+	648.24706	239.3
[M+H-H2O]+	592.28116	239.1
[M+HCOO]-	654.28210	260.1
[M+CH3COO]-	668.29775	254.1
[M+Na-2H]-	630.25857	247.8
[M]+	609.28335	245.7
[M]-	609.28445	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.29118

250.8

[M+Na]+

632.27312

248.6

[M-H]-

608.27662

259.7

[M+NH4]+

627.31772

247.9

[M+K]+

648.24706

239.3

[M+H-H2O]+

592.28116

239.1

[M+HCOO]-

654.28210

260.1

[M+CH3COO]-

668.29775

254.1

[M+Na-2H]-

630.25857

247.8

[M]+

609.28335

245.7

[M]-

609.28445

245.7

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

Dexniguldipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe