Tafenoquine (C24H28F3N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3

InChIKey

LBHLFPGPEGDCJG-UHFFFAOYSA-N

Compound name

4-N-[2,6-dimethoxy-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]+	464.215556	214.9
[M+Na]+	486.197498	221.8
[M-H]-	462.201004	216.7
[M+NH4]+	481.242103	222.5
[M+K]+	502.171438	216.6
[M+H-H2O]+	446.205540	202.0
[M+HCOO]-	508.206481	229.9
[M+CH3COO]-	522.222131	243.6
[M+Na-2H]-	484.182946	214.3
[M]+	463.20773142	216.3
[M]-	463.20882858	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.215556

214.9

[M+Na]+

486.197498

221.8

[M-H]-

462.201004

216.7

[M+NH4]+

481.242103

222.5

[M+K]+

502.171438

216.6

[M+H-H2O]+

446.205540

202.0

[M+HCOO]-

508.206481

229.9

[M+CH3COO]-

522.222131

243.6

[M+Na-2H]-

484.182946

214.3

[M]+

463.20773142

216.3

[M]-

463.20882858

216.3

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

Tafenoquine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe