PubChemLite - 176097-24-8 (C54H56N4O6)

Structural Information

Molecular Formula

SMILES

CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)OC5=C6C(=C(C=C5)OC(C7CC8CCN7CC8CC)C9=C1C=C(C=CC1=NC=C9)OC)C(=O)C1=CC=CC=C1C6=O

InChI

InChI=1S/C54H56N4O6/c1-5-31-29-57-23-19-33(31)25-45(57)53(39-17-21-55-43-13-11-35(61-3)27-41(39)43)63-47-15-16-48(50-49(47)51(59)37-9-7-8-10-38(37)52(50)60)64-54(46-26-34-20-24-58(46)30-32(34)6-2)40-18-22-56-44-14-12-36(62-4)28-42(40)44/h7-18,21-22,27-28,31-34,45-46,53-54H,5-6,19-20,23-26,29-30H2,1-4H3

InChIKey

ARCFYUDCVYJQRN-UHFFFAOYSA-N

Compound name

1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]anthracene-9,10-dione

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]+	857.42728	233.3
[M+Na]+	879.40922	218.8
[M-H]-	855.41272	226.9
[M+NH4]+	874.45382	225.5
[M+K]+	895.38316	217.1
[M+H-H2O]+	839.41726	206.3
[M+HCOO]-	901.41820	213.2
[M+CH3COO]-	915.43385	224.5
[M+Na-2H]-	877.39467	233.2
[M]+	856.41945	230.1
[M]-	856.42055	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

857.42728

233.3

[M+Na]+

879.40922

218.8

[M-H]-

855.41272

226.9

[M+NH4]+

874.45382

225.5

[M+K]+

895.38316

217.1

[M+H-H2O]+

839.41726

206.3

[M+HCOO]-

901.41820

213.2

[M+CH3COO]-

915.43385

224.5

[M+Na-2H]-

877.39467

233.2

[M]+

856.41945

230.1

[M]-

856.42055

230.1

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

176097-24-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe