PubChemLite - Chembl4169545 (C33H34N2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC(=C(N=C2C=C1)OC)C(C3=CC=CC=C3)C(CCN(C)C)(C4=CC=CC5=CC=CC=C54)O

InChI

InChI=1S/C33H34N2O2/c1-23-17-18-30-26(21-23)22-28(32(34-30)37-4)31(25-12-6-5-7-13-25)33(36,19-20-35(2)3)29-16-10-14-24-11-8-9-15-27(24)29/h5-18,21-22,31,36H,19-20H2,1-4H3

InChIKey

OUYKEBBUIISTNZ-UHFFFAOYSA-N

Compound name

4-(dimethylamino)-1-(2-methoxy-6-methylquinolin-3-yl)-2-naphthalen-1-yl-1-phenylbutan-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]+	491.26930	226.4
[M+Na]+	513.25124	230.7
[M-H]-	489.25474	235.1
[M+NH4]+	508.29584	232.6
[M+K]+	529.22518	224.2
[M+H-H2O]+	473.25928	213.3
[M+HCOO]-	535.26022	241.6
[M+CH3COO]-	549.27587	232.6
[M+Na-2H]-	511.23669	229.8
[M]+	490.26147	229.4
[M]-	490.26257	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.26930

226.4

[M+Na]+

513.25124

230.7

[M-H]-

489.25474

235.1

[M+NH4]+

508.29584

232.6

[M+K]+

529.22518

224.2

[M+H-H2O]+

473.25928

213.3

[M+HCOO]-

535.26022

241.6

[M+CH3COO]-

549.27587

232.6

[M+Na-2H]-

511.23669

229.8

[M]+

490.26147

229.4

[M]-

490.26257

229.4

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

Chembl4169545

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe