Halofantrine (C26H30Cl2F3NO)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O

InChI

InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3

InChIKey

FOHHNHSLJDZUGQ-UHFFFAOYSA-N

Compound name

3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol

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]+	500.172926	218.9
[M+Na]+	522.154868	227.5
[M-H]-	498.158374	219.0
[M+NH4]+	517.199473	229.9
[M+K]+	538.128808	218.2
[M+H-H2O]+	482.162910	209.4
[M+HCOO]-	544.163851	223.6
[M+CH3COO]-	558.179501	245.7
[M+Na-2H]-	520.140316	217.5
[M]+	499.16510142	225.2
[M]-	499.16619858	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.172926

218.9

[M+Na]+

522.154868

227.5

[M-H]-

498.158374

219.0

[M+NH4]+

517.199473

229.9

[M+K]+

538.128808

218.2

[M+H-H2O]+

482.162910

209.4

[M+HCOO]-

544.163851

223.6

[M+CH3COO]-

558.179501

245.7

[M+Na-2H]-

520.140316

217.5

[M]+

499.16510142

225.2

[M]-

499.16619858

225.2

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

Halofantrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe