Lubeluzole (C22H25F2N3O2S)

Structural Information

Molecular Formula

SMILES

CN(C1CCN(CC1)C[C@@H](COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1

InChIKey

OZFSWVOEXHGDES-INIZCTEOSA-N

Compound name

(2S)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-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]+	434.170816	198.7
[M+Na]+	456.152758	204.6
[M-H]-	432.156264	203.6
[M+NH4]+	451.197363	208.3
[M+K]+	472.126698	198.6
[M+H-H2O]+	416.160800	187.2
[M+HCOO]-	478.161741	209.1
[M+CH3COO]-	492.177391	206.2
[M+Na-2H]-	454.138206	195.9
[M]+	433.16299142	198.9
[M]-	433.16408858	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.170816

198.7

[M+Na]+

456.152758

204.6

[M-H]-

432.156264

203.6

[M+NH4]+

451.197363

208.3

[M+K]+

472.126698

198.6

[M+H-H2O]+

416.160800

187.2

[M+HCOO]-

478.161741

209.1

[M+CH3COO]-

492.177391

206.2

[M+Na-2H]-

454.138206

195.9

[M]+

433.16299142

198.9

[M]-

433.16408858

198.9

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

Lubeluzole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe