PubChemLite - N4-[2-tert-butyl-6-methoxy-5-[3-(trifluoromethyl)phenoxy]-8-quinolyl]pentane-1,4-diamine (C26H32F3N3O2)

Structural Information

Molecular Formula

SMILES

CC(CCCN)NC1=CC(=C(C2=C1N=C(C=C2)C(C)(C)C)OC3=CC=CC(=C3)C(F)(F)F)OC

InChI

InChI=1S/C26H32F3N3O2/c1-16(8-7-13-30)31-20-15-21(33-5)24(19-11-12-22(25(2,3)4)32-23(19)20)34-18-10-6-9-17(14-18)26(27,28)29/h6,9-12,14-16,31H,7-8,13,30H2,1-5H3

InChIKey

JTZPCWOZVGJALI-UHFFFAOYSA-N

Compound name

4-N-[2-tert-butyl-6-methoxy-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]+	476.25194	220.6
[M+Na]+	498.23388	226.5
[M-H]-	474.23738	222.1
[M+NH4]+	493.27848	227.7
[M+K]+	514.20782	220.7
[M+H-H2O]+	458.24192	208.1
[M+HCOO]-	520.24286	233.3
[M+CH3COO]-	534.25851	245.9
[M+Na-2H]-	496.21933	220.8
[M]+	475.24411	220.2
[M]-	475.24521	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.25194

220.6

[M+Na]+

498.23388

226.5

[M-H]-

474.23738

222.1

[M+NH4]+

493.27848

227.7

[M+K]+

514.20782

220.7

[M+H-H2O]+

458.24192

208.1

[M+HCOO]-

520.24286

233.3

[M+CH3COO]-

534.25851

245.9

[M+Na-2H]-

496.21933

220.8

[M]+

475.24411

220.2

[M]-

475.24521

220.2

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-5-[3-(trifluoromethyl)phenoxy]-8-quinolyl]pentane-1,4-diamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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