PubChemLite - Schembl11983094 (C34H35BrN2O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCCCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O

InChI

InChI=1S/C34H35BrN2O2/c1-37(2)21-10-9-20-34(38,30-17-11-15-24-12-7-8-16-28(24)30)32(25-13-5-4-6-14-25)29-23-26-22-27(35)18-19-31(26)36-33(29)39-3/h4-8,11-19,22-23,32,38H,9-10,20-21H2,1-3H3

InChIKey

BOBCWGQGXZCZDC-UHFFFAOYSA-N

Compound name

1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-2-naphthalen-1-yl-1-phenylhexan-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]+	583.19548	243.3
[M+Na]+	605.17742	248.6
[M-H]-	581.18092	253.3
[M+NH4]+	600.22202	249.7
[M+K]+	621.15136	236.0
[M+H-H2O]+	565.18546	237.0
[M+HCOO]-	627.18640	255.6
[M+CH3COO]-	641.20205	249.7
[M+Na-2H]-	603.16287	246.0
[M]+	582.18765	264.1
[M]-	582.18875	264.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.19548

243.3

[M+Na]+

605.17742

248.6

[M-H]-

581.18092

253.3

[M+NH4]+

600.22202

249.7

[M+K]+

621.15136

236.0

[M+H-H2O]+

565.18546

237.0

[M+HCOO]-

627.18640

255.6

[M+CH3COO]-

641.20205

249.7

[M+Na-2H]-

603.16287

246.0

[M]+

582.18765

264.1

[M]-

582.18875

264.1

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

Schembl11983094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe