PubChemLite - 3-[4-(dimethylamino)-2-(3-fluorophenyl)-2-hydroxy-1-phenyl-butyl]-2-methoxy-quinoline-6-carbonitrile (C29H28FN3O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCC(C1=CC(=CC=C1)F)(C(C2=CC=CC=C2)C3=C(N=C4C=CC(=CC4=C3)C#N)OC)O

InChI

InChI=1S/C29H28FN3O2/c1-33(2)15-14-29(34,23-10-7-11-24(30)18-23)27(21-8-5-4-6-9-21)25-17-22-16-20(19-31)12-13-26(22)32-28(25)35-3/h4-13,16-18,27,34H,14-15H2,1-3H3

InChIKey

AXUZHPOIAXGSIS-UHFFFAOYSA-N

Compound name

3-[4-(dimethylamino)-2-(3-fluorophenyl)-2-hydroxy-1-phenylbutyl]-2-methoxyquinoline-6-carbonitrile

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]+	470.22383	223.2
[M+Na]+	492.20577	230.2
[M-H]-	468.20927	227.3
[M+NH4]+	487.25037	228.4
[M+K]+	508.17971	221.3
[M+H-H2O]+	452.21381	204.5
[M+HCOO]-	514.21475	234.7
[M+CH3COO]-	528.23040	247.9
[M+Na-2H]-	490.19122	222.9
[M]+	469.21600	218.3
[M]-	469.21710	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.22383

223.2

[M+Na]+

492.20577

230.2

[M-H]-

468.20927

227.3

[M+NH4]+

487.25037

228.4

[M+K]+

508.17971

221.3

[M+H-H2O]+

452.21381

204.5

[M+HCOO]-

514.21475

234.7

[M+CH3COO]-

528.23040

247.9

[M+Na-2H]-

490.19122

222.9

[M]+

469.21600

218.3

[M]-

469.21710

218.3

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

3-[4-(dimethylamino)-2-(3-fluorophenyl)-2-hydroxy-1-phenyl-butyl]-2-methoxy-quinoline-6-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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