PubChemLite - N4-[2-tert-butyl-6-methoxy-4-methyl-5-(3-trifluoromethyl-phenoxy)-quinolin-8-yl]-pentane-1,4-diamine (C27H34F3N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)OC3=CC=CC(=C3)C(F)(F)F)C(C)(C)C

InChI

InChI=1S/C27H34F3N3O2/c1-16-13-22(26(3,4)5)33-24-20(32-17(2)9-8-12-31)15-21(34-6)25(23(16)24)35-19-11-7-10-18(14-19)27(28,29)30/h7,10-11,13-15,17,32H,8-9,12,31H2,1-6H3

InChIKey

DJRAJRMLBFHZRZ-UHFFFAOYSA-N

Compound name

4-N-[2-tert-butyl-6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine

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]+	490.26758	225.9
[M+Na]+	512.24952	232.1
[M-H]-	488.25302	227.5
[M+NH4]+	507.29412	232.7
[M+K]+	528.22346	226.3
[M+H-H2O]+	472.25756	213.4
[M+HCOO]-	534.25850	238.1
[M+CH3COO]-	548.27415	250.1
[M+Na-2H]-	510.23497	224.7
[M]+	489.25975	226.2
[M]-	489.26085	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.26758

225.9

[M+Na]+

512.24952

232.1

[M-H]-

488.25302

227.5

[M+NH4]+

507.29412

232.7

[M+K]+

528.22346

226.3

[M+H-H2O]+

472.25756

213.4

[M+HCOO]-

534.25850

238.1

[M+CH3COO]-

548.27415

250.1

[M+Na-2H]-

510.23497

224.7

[M]+

489.25975

226.2

[M]-

489.26085

226.2

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

N4-[2-tert-butyl-6-methoxy-4-methyl-5-(3-trifluoromethyl-phenoxy)-quinolin-8-yl]-pentane-1,4-diamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe