PubChemLite - 5-(3,6-dihydro-2h-pyridin-1-yl)-1-[4-[5-(3,6-dihydro-2h-pyridin-1-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one (C36H40N2O2)

Structural Information

Molecular Formula

SMILES

C1CN(CC=C1)CCCCC(=O)C2=CC3=C(C=C2)C4=CC=CC5=C(C=CC3=C54)C(=O)CCCCN6CCC=CC6

InChI

InChI=1S/C36H40N2O2/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/h1-2,5,7,11-13,16-19,26H,3-4,6,8-10,14-15,20-25H2

InChIKey

KIQIKLVLPRVYEH-UHFFFAOYSA-N

Compound name

5-(3,6-dihydro-2H-pyridin-1-yl)-1-[4-[5-(3,6-dihydro-2H-pyridin-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]+	533.31624	236.5
[M+Na]+	555.29818	236.2
[M-H]-	531.30168	241.7
[M+NH4]+	550.34278	241.9
[M+K]+	571.27212	227.1
[M+H-H2O]+	515.30622	222.2
[M+HCOO]-	577.30716	243.7
[M+CH3COO]-	591.32281	239.2
[M+Na-2H]-	553.28363	231.4
[M]+	532.30841	234.5
[M]-	532.30951	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.31624

236.5

[M+Na]+

555.29818

236.2

[M-H]-

531.30168

241.7

[M+NH4]+

550.34278

241.9

[M+K]+

571.27212

227.1

[M+H-H2O]+

515.30622

222.2

[M+HCOO]-

577.30716

243.7

[M+CH3COO]-

591.32281

239.2

[M+Na-2H]-

553.28363

231.4

[M]+

532.30841

234.5

[M]-

532.30951

234.5

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

5-(3,6-dihydro-2h-pyridin-1-yl)-1-[4-[5-(3,6-dihydro-2h-pyridin-1-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe