Lumefantrine (C30H32Cl3NO)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)CC(C1=CC(=CC\2=C1C3=C(/C2=C/C4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O

InChI

InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-

InChIKey

DYLGFOYVTXJFJP-MYYYXRDXSA-N

Compound name

2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol

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]+	528.162246	232.9
[M+Na]+	550.144188	240.4
[M-H]-	526.147694	238.3
[M+NH4]+	545.188793	244.3
[M+K]+	566.118128	230.1
[M+H-H2O]+	510.152230	225.6
[M+HCOO]-	572.153171	236.3
[M+CH3COO]-	586.168821	248.8
[M+Na-2H]-	548.129636	226.9
[M]+	527.15442142	241.0
[M]-	527.15551858	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.162246

232.9

[M+Na]+

550.144188

240.4

[M-H]-

526.147694

238.3

[M+NH4]+

545.188793

244.3

[M+K]+

566.118128

230.1

[M+H-H2O]+

510.152230

225.6

[M+HCOO]-

572.153171

236.3

[M+CH3COO]-

586.168821

248.8

[M+Na-2H]-

548.129636

226.9

[M]+

527.15442142

241.0

[M]-

527.15551858

241.0

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

Lumefantrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe