PubChemLite - 1-(6-bromo-2-methoxy-3-quinolyl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenyl-butan-2-ol (C28H28BrClN2O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCC(C1=CC=CC=C1)(C(C2=CC=C(C=C2)Cl)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O

InChI

InChI=1S/C28H28BrClN2O2/c1-32(2)16-15-28(33,21-7-5-4-6-8-21)26(19-9-12-23(30)13-10-19)24-18-20-17-22(29)11-14-25(20)31-27(24)34-3/h4-14,17-18,26,33H,15-16H2,1-3H3

InChIKey

MXUMVJRMNRJBDI-UHFFFAOYSA-N

Compound name

1-(6-bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-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]+	539.10958	224.2
[M+Na]+	561.09152	231.9
[M-H]-	537.09502	234.3
[M+NH4]+	556.13612	233.1
[M+K]+	577.06546	218.5
[M+H-H2O]+	521.09956	219.9
[M+HCOO]-	583.10050	234.0
[M+CH3COO]-	597.11615	244.6
[M+Na-2H]-	559.07697	226.6
[M]+	538.10175	246.7
[M]-	538.10285	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.10958

224.2

[M+Na]+

561.09152

231.9

[M-H]-

537.09502

234.3

[M+NH4]+

556.13612

233.1

[M+K]+

577.06546

218.5

[M+H-H2O]+

521.09956

219.9

[M+HCOO]-

583.10050

234.0

[M+CH3COO]-

597.11615

244.6

[M+Na-2H]-

559.07697

226.6

[M]+

538.10175

246.7

[M]-

538.10285

246.7

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

1-(6-bromo-2-methoxy-3-quinolyl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenyl-butan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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