PubChemLite - Vatanidipine (C41H42N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C41H42N4O6/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-20,27,38-39,42H,21-26H2,1-3H3

InChIKey

OTTHUQAYARCXLP-UHFFFAOYSA-N

Compound name

5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 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]+	687.31768	265.3
[M+Na]+	709.29962	280.2
[M+NH4]+	704.34422	268.0
[M+K]+	725.27356	274.3
[M-H]-	685.30312	275.6
[M+Na-2H]-	707.28507	274.6
[M]+	686.30985	270.1
[M]-	686.31095	270.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

687.31768

265.3

[M+Na]+

709.29962

280.2

[M+NH4]+

704.34422

268.0

[M+K]+

725.27356

274.3

[M-H]-

685.30312

275.6

[M+Na-2H]-

707.28507

274.6

[M]+

686.30985

270.1

[M]-

686.31095

270.1

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

Vatanidipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe