PubChemLite - 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]+	528.16225	230.2
[M+Na]+	550.14419	245.9
[M+NH4]+	545.18879	238.8
[M+K]+	566.11813	234.7
[M-H]-	526.14769	235.9
[M+Na-2H]-	548.12964	234.9
[M]+	527.15442	235.2
[M]-	527.15552	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.16225

230.2

[M+Na]+

550.14419

245.9

[M+NH4]+

545.18879

238.8

[M+K]+

566.11813

234.7

[M-H]-

526.14769

235.9

[M+Na-2H]-

548.12964

234.9

[M]+

527.15442

235.2

[M]-

527.15552

235.2

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