PubChemLite - 4-(3,6-dihydro-2h-pyridin-1-yl)-1-[4-[4-(3,6-dihydro-2h-pyridin-1-yl)butanoyl]fluoranthen-8-yl]butan-1-one (C34H36N2O2)

Structural Information

Molecular Formula

SMILES

C1CN(CC=C1)CCCC(=O)C2=CC3=C(C=C2)C4=CC=CC5=C(C=CC3=C54)C(=O)CCCN6CCC=CC6

InChI

InChI=1S/C34H36N2O2/c37-32(12-8-22-35-18-3-1-4-19-35)25-14-15-26-28-10-7-11-29-27(16-17-30(34(28)29)31(26)24-25)33(38)13-9-23-36-20-5-2-6-21-36/h1-3,5,7,10-11,14-17,24H,4,6,8-9,12-13,18-23H2

InChIKey

MVOBRFSTHQRUGK-UHFFFAOYSA-N

Compound name

4-(3,6-dihydro-2H-pyridin-1-yl)-1-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butanoyl]fluoranthen-8-yl]butan-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]+	505.28496	227.9
[M+Na]+	527.26690	228.7
[M-H]-	503.27040	233.6
[M+NH4]+	522.31150	234.6
[M+K]+	543.24084	220.0
[M+H-H2O]+	487.27494	214.1
[M+HCOO]-	549.27588	235.9
[M+CH3COO]-	563.29153	231.7
[M+Na-2H]-	525.25235	224.0
[M]+	504.27713	225.5
[M]-	504.27823	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.28496

227.9

[M+Na]+

527.26690

228.7

[M-H]-

503.27040

233.6

[M+NH4]+

522.31150

234.6

[M+K]+

543.24084

220.0

[M+H-H2O]+

487.27494

214.1

[M+HCOO]-

549.27588

235.9

[M+CH3COO]-

563.29153

231.7

[M+Na-2H]-

525.25235

224.0

[M]+

504.27713

225.5

[M]-

504.27823

225.5

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

4-(3,6-dihydro-2h-pyridin-1-yl)-1-[4-[4-(3,6-dihydro-2h-pyridin-1-yl)butanoyl]fluoranthen-8-yl]butan-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe