PubChemLite - 4-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[4-(3-azabicyclo[3.2.2]nonan-3-yl)butanoyl]fluoranthen-8-yl]butan-1-one (C40H48N2O2)

Structural Information

Molecular Formula

SMILES

C1CC2CCC1CN(C2)CCCC(=O)C3=CC4=C(C=C3)C5=CC=CC6=C(C=CC4=C65)C(=O)CCCN7CC8CCC(C7)CC8

InChI

InChI=1S/C40H48N2O2/c43-38(6-2-20-41-23-27-8-9-28(24-41)11-10-27)31-16-17-32-34-4-1-5-35-33(18-19-36(40(34)35)37(32)22-31)39(44)7-3-21-42-25-29-12-13-30(26-42)15-14-29/h1,4-5,16-19,22,27-30H,2-3,6-15,20-21,23-26H2

InChIKey

IIJGPBBWAGNALF-UHFFFAOYSA-N

Compound name

4-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[4-(3-azabicyclo[3.2.2]nonan-3-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]+	589.37888	188.9
[M+Na]+	611.36082	203.2
[M-H]-	587.36432	195.5
[M+NH4]+	606.40542	199.2
[M+K]+	627.33476	184.4
[M+H-H2O]+	571.36886	194.5
[M+HCOO]-	633.36980	190.7
[M+CH3COO]-	647.38545	192.9
[M+Na-2H]-	609.34627	191.4
[M]+	588.37105	190.8
[M]-	588.37215	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.37888

188.9

[M+Na]+

611.36082

203.2

[M-H]-

587.36432

195.5

[M+NH4]+

606.40542

199.2

[M+K]+

627.33476

184.4

[M+H-H2O]+

571.36886

194.5

[M+HCOO]-

633.36980

190.7

[M+CH3COO]-

647.38545

192.9

[M+Na-2H]-

609.34627

191.4

[M]+

588.37105

190.8

[M]-

588.37215

190.8

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

4-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[4-(3-azabicyclo[3.2.2]nonan-3-yl)butanoyl]fluoranthen-8-yl]butan-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe