PubChemLite - Mibefradil (C29H38FN3O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F

InChI

InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1

InChIKey

HBNPJJILLOYFJU-VMPREFPWSA-N

Compound name

[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

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]+	496.29701	224.0
[M+Na]+	518.27895	233.9
[M+NH4]+	513.32355	230.2
[M+K]+	534.25289	226.3
[M-H]-	494.28245	225.6
[M+Na-2H]-	516.26440	227.8
[M]+	495.28918	225.7
[M]-	495.29028	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.29701

224.0

[M+Na]+

518.27895

233.9

[M+NH4]+

513.32355

230.2

[M+K]+

534.25289

226.3

[M-H]-

494.28245

225.6

[M+Na-2H]-

516.26440

227.8

[M]+

495.28918

225.7

[M]-

495.29028

225.7

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

Mibefradil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe