PubChemLite - Pmid25666693-compound-150 (C22H23F2N3O3S2)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC(=C(C(=C1)F)NS(=O)(=O)C)F)NC(=O)C2=CSC(=N2)C3=CC(=CC=C3)C(C)C

InChI

InChI=1S/C22H23F2N3O3S2/c1-12(2)14-6-5-7-15(8-14)22-26-19(11-31-22)21(28)25-13(3)16-9-17(23)20(18(24)10-16)27-32(4,29)30/h5-13,27H,1-4H3,(H,25,28)/t13-/m1/s1

InChIKey

PCULXRGTXBQRDF-CYBMUJFWSA-N

Compound name

N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide

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]+	480.12218	208.6
[M+Na]+	502.10412	215.2
[M-H]-	478.10762	214.4
[M+NH4]+	497.14872	216.8
[M+K]+	518.07806	208.3
[M+H-H2O]+	462.11216	198.7
[M+HCOO]-	524.11310	216.9
[M+CH3COO]-	538.12875	238.9
[M+Na-2H]-	500.08957	204.7
[M]+	479.11435	210.9
[M]-	479.11545	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.12218

208.6

[M+Na]+

502.10412

215.2

[M-H]-

478.10762

214.4

[M+NH4]+

497.14872

216.8

[M+K]+

518.07806

208.3

[M+H-H2O]+

462.11216

198.7

[M+HCOO]-

524.11310

216.9

[M+CH3COO]-

538.12875

238.9

[M+Na-2H]-

500.08957

204.7

[M]+

479.11435

210.9

[M]-

479.11545

210.9

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

Pmid25666693-compound-150

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe