PubChemLite - Manidipine (C35H38N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3

InChIKey

ANEBWFXPVPTEET-UHFFFAOYSA-N

Compound name

5-O-[2-(4-benzhydrylpiperazin-1-yl)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]+	611.28638	246.9
[M+Na]+	633.26832	243.7
[M-H]-	609.27182	254.6
[M+NH4]+	628.31292	240.6
[M+K]+	649.24226	234.1
[M+H-H2O]+	593.27636	235.0
[M+HCOO]-	655.27730	254.4
[M+CH3COO]-	669.29295	255.2
[M+Na-2H]-	631.25377	243.2
[M]+	610.27855	241.0
[M]-	610.27965	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.28638

246.9

[M+Na]+

633.26832

243.7

[M-H]-

609.27182

254.6

[M+NH4]+

628.31292

240.6

[M+K]+

649.24226

234.1

[M+H-H2O]+

593.27636

235.0

[M+HCOO]-

655.27730

254.4

[M+CH3COO]-

669.29295

255.2

[M+Na-2H]-

631.25377

243.2

[M]+

610.27855

241.0

[M]-

610.27965

241.0

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

Manidipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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