PubChemLite - L-796568 free base (C31H27F3N4O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)[C@H](CNCCC2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=NC(=CS4)C5=CC=C(C=C5)C(F)(F)F)O

InChI

InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1

InChIKey

MSOUIIHPMJCUNI-LJAQVGFWSA-N

Compound name

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide

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]+	625.15492	237.0
[M+Na]+	647.13686	242.0
[M-H]-	623.14036	243.9
[M+NH4]+	642.18146	236.4
[M+K]+	663.11080	232.0
[M+H-H2O]+	607.14490	224.1
[M+HCOO]-	669.14584	242.3
[M+CH3COO]-	683.16149	240.5
[M+Na-2H]-	645.12231	238.2
[M]+	624.14709	235.9
[M]-	624.14819	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.15492

237.0

[M+Na]+

647.13686

242.0

[M-H]-

623.14036

243.9

[M+NH4]+

642.18146

236.4

[M+K]+

663.11080

232.0

[M+H-H2O]+

607.14490

224.1

[M+HCOO]-

669.14584

242.3

[M+CH3COO]-

683.16149

240.5

[M+Na-2H]-

645.12231

238.2

[M]+

624.14709

235.9

[M]-

624.14819

235.9

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

L-796568 free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe