PubChemLite - Lomitapide (C39H37F6N3O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F

InChI

InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)

InChIKey

MBBCVAKAJPKAKM-UHFFFAOYSA-N

Compound name

N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide

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]+	694.28628	266.5
[M+Na]+	716.26822	268.4
[M-H]-	692.27172	269.3
[M+NH4]+	711.31282	267.4
[M+K]+	732.24216	258.9
[M+H-H2O]+	676.27626	248.5
[M+HCOO]-	738.27720	269.7
[M+CH3COO]-	752.29285	278.1
[M+Na-2H]-	714.25367	262.1
[M]+	693.27845	256.9
[M]-	693.27955	256.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.28628

266.5

[M+Na]+

716.26822

268.4

[M-H]-

692.27172

269.3

[M+NH4]+

711.31282

267.4

[M+K]+

732.24216

258.9

[M+H-H2O]+

676.27626

248.5

[M+HCOO]-

738.27720

269.7

[M+CH3COO]-

752.29285

278.1

[M+Na-2H]-

714.25367

262.1

[M]+

693.27845

256.9

[M]-

693.27955

256.9

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

Lomitapide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe