PubChemLite - N4-[2-tert-butyl-4-ethyl-6-methoxy-5-(3-trifluoromethyl-phenoxy)-quinolin-8-yl]-pentane-1,4-diamine (C28H36F3N3O2)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)OC3=CC=CC(=C3)C(F)(F)F)C(C)(C)C

InChI

InChI=1S/C28H36F3N3O2/c1-7-18-14-23(27(3,4)5)34-25-21(33-17(2)10-9-13-32)16-22(35-6)26(24(18)25)36-20-12-8-11-19(15-20)28(29,30)31/h8,11-12,14-17,33H,7,9-10,13,32H2,1-6H3

InChIKey

LQLJBWLYTPVWDK-UHFFFAOYSA-N

Compound name

4-N-[2-tert-butyl-4-ethyl-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]+	504.28325	230.3
[M+Na]+	526.26519	236.1
[M-H]-	502.26869	231.7
[M+NH4]+	521.30979	236.5
[M+K]+	542.23913	230.1
[M+H-H2O]+	486.27323	217.6
[M+HCOO]-	548.27417	242.2
[M+CH3COO]-	562.28982	253.0
[M+Na-2H]-	524.25064	228.7
[M]+	503.27542	230.9
[M]-	503.27652	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.28325

230.3

[M+Na]+

526.26519

236.1

[M-H]-

502.26869

231.7

[M+NH4]+

521.30979

236.5

[M+K]+

542.23913

230.1

[M+H-H2O]+

486.27323

217.6

[M+HCOO]-

548.27417

242.2

[M+CH3COO]-

562.28982

253.0

[M+Na-2H]-

524.25064

228.7

[M]+

503.27542

230.9

[M]-

503.27652

230.9

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-4-ethyl-6-methoxy-5-(3-trifluoromethyl-phenoxy)-quinolin-8-yl]-pentane-1,4-diamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe