PubChemLite - Wr259841 (C28H36F3N3O2)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CCCN)OC)OCCCCCC3=CC=CC=C3C(F)(F)F

InChI

InChI=1S/C28H36F3N3O2/c1-19-14-16-33-26-23(34-20(2)10-9-15-32)18-24(35-3)27(25(19)26)36-17-8-4-5-11-21-12-6-7-13-22(21)28(29,30)31/h6-7,12-14,16,18,20,34H,4-5,8-11,15,17,32H2,1-3H3

InChIKey

HEXRJGBHKRMTRP-UHFFFAOYSA-N

Compound name

4-N-[6-methoxy-4-methyl-5-[5-[2-(trifluoromethyl)phenyl]pentoxy]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	228.9
[M+Na]+	526.26519	233.3
[M-H]-	502.26869	229.4
[M+NH4]+	521.30979	234.6
[M+K]+	542.23913	226.4
[M+H-H2O]+	486.27323	215.2
[M+HCOO]-	548.27417	242.4
[M+CH3COO]-	562.28982	251.7
[M+Na-2H]-	524.25064	226.9
[M]+	503.27542	229.7
[M]-	503.27652	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.28325

228.9

[M+Na]+

526.26519

233.3

[M-H]-

502.26869

229.4

[M+NH4]+

521.30979

234.6

[M+K]+

542.23913

226.4

[M+H-H2O]+

486.27323

215.2

[M+HCOO]-

548.27417

242.4

[M+CH3COO]-

562.28982

251.7

[M+Na-2H]-

524.25064

226.9

[M]+

503.27542

229.7

[M]-

503.27652

229.7

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

Wr259841

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe