PubChemLite - Schembl11748729 (C50H56N2O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC2=CC=CC=C2)CCCCC(=O)C3=CC4=C(C=C3)C5=CC=CC6=C(C=CC4=C65)C(=O)CCCCN7CCC(CC7)CC8=CC=CC=C8

InChI

InChI=1S/C50H56N2O2/c53-48(18-7-9-28-51-30-24-39(25-31-51)34-37-12-3-1-4-13-37)41-20-21-42-44-16-11-17-45-43(22-23-46(50(44)45)47(42)36-41)49(54)19-8-10-29-52-32-26-40(27-33-52)35-38-14-5-2-6-15-38/h1-6,11-17,20-23,36,39-40H,7-10,18-19,24-35H2

InChIKey

FQLLCUVVHQKKBD-UHFFFAOYSA-N

Compound name

5-(4-benzylpiperidin-1-yl)-1-[4-[5-(4-benzylpiperidin-1-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one

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]+	717.44148	278.9
[M+Na]+	739.42342	273.3
[M-H]-	715.42692	287.0
[M+NH4]+	734.46802	274.8
[M+K]+	755.39736	262.5
[M+H-H2O]+	699.43146	259.9
[M+HCOO]-	761.43240	279.7
[M+CH3COO]-	775.44805	276.2
[M+Na-2H]-	737.40887	267.2
[M]+	716.43365	272.3
[M]-	716.43475	272.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.44148

278.9

[M+Na]+

739.42342

273.3

[M-H]-

715.42692

287.0

[M+NH4]+

734.46802

274.8

[M+K]+

755.39736

262.5

[M+H-H2O]+

699.43146

259.9

[M+HCOO]-

761.43240

279.7

[M+CH3COO]-

775.44805

276.2

[M+Na-2H]-

737.40887

267.2

[M]+

716.43365

272.3

[M]-

716.43475

272.3

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

Schembl11748729

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe