PubChemLite - 1-pentanone, 1,1'-(3,9-fluoranthenediyl)bis[5-(1-piperidinyl)- (C36H44N2O2)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCCCC(=O)C2=CC3=C(C=C2)C4=CC=CC5=C(C=CC3=C54)C(=O)CCCCN6CCCCC6

InChI

InChI=1S/C36H44N2O2/c39-34(14-3-9-24-37-20-5-1-6-21-37)27-16-17-28-30-12-11-13-31-29(18-19-32(36(30)31)33(28)26-27)35(40)15-4-10-25-38-22-7-2-8-23-38/h11-13,16-19,26H,1-10,14-15,20-25H2

InChIKey

JWMRMHKUUBDIBY-UHFFFAOYSA-N

Compound name

5-piperidin-1-yl-1-[4-(5-piperidin-1-ylpentanoyl)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]+	537.34758	237.2
[M+Na]+	559.32952	235.0
[M-H]-	535.33302	241.4
[M+NH4]+	554.37412	242.3
[M+K]+	575.30346	226.1
[M+H-H2O]+	519.33756	222.9
[M+HCOO]-	581.33850	241.6
[M+CH3COO]-	595.35415	238.9
[M+Na-2H]-	557.31497	230.1
[M]+	536.33975	232.4
[M]-	536.34085	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.34758

237.2

[M+Na]+

559.32952

235.0

[M-H]-

535.33302

241.4

[M+NH4]+

554.37412

242.3

[M+K]+

575.30346

226.1

[M+H-H2O]+

519.33756

222.9

[M+HCOO]-

581.33850

241.6

[M+CH3COO]-

595.35415

238.9

[M+Na-2H]-

557.31497

230.1

[M]+

536.33975

232.4

[M]-

536.34085

232.4

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

1-pentanone, 1,1'-(3,9-fluoranthenediyl)bis[5-(1-piperidinyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe