PubChemLite - 5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one (C42H52N2O2)

Structural Information

Molecular Formula

SMILES

C1CC2CCC1CN(C2)CCCCC(=O)C3=CC4=C(C=C3)C5=CC=CC6=C(C=CC4=C65)C(=O)CCCCN7CC8CCC(C7)CC8

InChI

InChI=1S/C42H52N2O2/c45-40(8-1-3-22-43-25-29-10-11-30(26-43)13-12-29)33-18-19-34-36-6-5-7-37-35(20-21-38(42(36)37)39(34)24-33)41(46)9-2-4-23-44-27-31-14-15-32(28-44)17-16-31/h5-7,18-21,24,29-32H,1-4,8-17,22-23,25-28H2

InChIKey

JNVASFOOAHHBMF-UHFFFAOYSA-N

Compound name

5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-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]+	617.41018	192.2
[M+Na]+	639.39212	206.2
[M-H]-	615.39562	198.7
[M+NH4]+	634.43672	202.2
[M+K]+	655.36606	187.4
[M+H-H2O]+	599.40016	197.7
[M+HCOO]-	661.40110	193.7
[M+CH3COO]-	675.41675	195.9
[M+Na-2H]-	637.37757	194.3
[M]+	616.40235	194.2
[M]-	616.40345	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.41018

192.2

[M+Na]+

639.39212

206.2

[M-H]-

615.39562

198.7

[M+NH4]+

634.43672

202.2

[M+K]+

655.36606

187.4

[M+H-H2O]+

599.40016

197.7

[M+HCOO]-

661.40110

193.7

[M+CH3COO]-

675.41675

195.9

[M+Na-2H]-

637.37757

194.3

[M]+

616.40235

194.2

[M]-

616.40345

194.2

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

5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe