PubChemLite - Schembl13440249 (C31H34BrN3O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CCC(C2=CC=CC=C2)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O

InChI

InChI=1S/C31H34BrN3O2/c1-34-17-19-35(20-18-34)16-15-31(36,25-11-7-4-8-12-25)29(23-9-5-3-6-10-23)27-22-24-21-26(32)13-14-28(24)33-30(27)37-2/h3-14,21-22,29,36H,15-20H2,1-2H3

InChIKey

NFJNTOLHQBCDHV-UHFFFAOYSA-N

Compound name

1-(6-bromo-2-methoxyquinolin-3-yl)-4-(4-methylpiperazin-1-yl)-1,2-diphenylbutan-2-ol

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]+	560.19068	233.7
[M+Na]+	582.17262	237.6
[M-H]-	558.17612	241.6
[M+NH4]+	577.21722	237.0
[M+K]+	598.14656	224.3
[M+H-H2O]+	542.18066	227.3
[M+HCOO]-	604.18160	239.8
[M+CH3COO]-	618.19725	238.8
[M+Na-2H]-	580.15807	234.5
[M]+	559.18285	248.1
[M]-	559.18395	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.19068

233.7

[M+Na]+

582.17262

237.6

[M-H]-

558.17612

241.6

[M+NH4]+

577.21722

237.0

[M+K]+

598.14656

224.3

[M+H-H2O]+

542.18066

227.3

[M+HCOO]-

604.18160

239.8

[M+CH3COO]-

618.19725

238.8

[M+Na-2H]-

580.15807

234.5

[M]+

559.18285

248.1

[M]-

559.18395

248.1

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

Schembl13440249

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe