PubChemLite - O9-[3-(1-piperidyl)propyl] o3-[3-(4-piperidyl)propyl] fluoranthene-3,9-dicarboxylate (C34H40N2O4)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCCOC(=O)C2=CC3=C(C=C2)C4=CC=CC5=C(C=CC3=C54)C(=O)OCCCC6CCNCC6

InChI

InChI=1S/C34H40N2O4/c37-33(39-22-6-20-36-18-2-1-3-19-36)25-10-11-26-27-8-4-9-28-30(13-12-29(32(27)28)31(26)23-25)34(38)40-21-5-7-24-14-16-35-17-15-24/h4,8-13,23-24,35H,1-3,5-7,14-22H2

InChIKey

RIYBMKJIIQRPMI-UHFFFAOYSA-N

Compound name

9-O-(3-piperidin-1-ylpropyl) 3-O-(3-piperidin-4-ylpropyl) fluoranthene-3,9-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]+	541.30608	232.2
[M+Na]+	563.28802	230.2
[M-H]-	539.29152	235.8
[M+NH4]+	558.33262	236.6
[M+K]+	579.26196	222.9
[M+H-H2O]+	523.29606	218.9
[M+HCOO]-	585.29700	236.3
[M+CH3COO]-	599.31265	234.1
[M+Na-2H]-	561.27347	226.9
[M]+	540.29825	228.0
[M]-	540.29935	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.30608

232.2

[M+Na]+

563.28802

230.2

[M-H]-

539.29152

235.8

[M+NH4]+

558.33262

236.6

[M+K]+

579.26196

222.9

[M+H-H2O]+

523.29606

218.9

[M+HCOO]-

585.29700

236.3

[M+CH3COO]-

599.31265

234.1

[M+Na-2H]-

561.27347

226.9

[M]+

540.29825

228.0

[M]-

540.29935

228.0

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

O9-[3-(1-piperidyl)propyl] o3-[3-(4-piperidyl)propyl] fluoranthene-3,9-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe