PubChemLite - Chembl428910 (C25H30F3N5O2S)

Structural Information

Molecular Formula

SMILES

C1CC(CCC1CCN2CCN(CC2)C3=CC(=CC(=C3)C(F)(F)F)C#N)NS(=O)(=O)C4=CN=CC=C4

InChI

InChI=1S/C25H30F3N5O2S/c26-25(27,28)21-14-20(17-29)15-23(16-21)33-12-10-32(11-13-33)9-7-19-3-5-22(6-4-19)31-36(34,35)24-2-1-8-30-18-24/h1-2,8,14-16,18-19,22,31H,3-7,9-13H2

InChIKey

FZTKOLKXELORMS-UHFFFAOYSA-N

Compound name

N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide

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]+	522.21448	221.7
[M+Na]+	544.19642	226.0
[M-H]-	520.19992	221.7
[M+NH4]+	539.24102	221.7
[M+K]+	560.17036	216.9
[M+H-H2O]+	504.20446	201.0
[M+HCOO]-	566.20540	220.6
[M+CH3COO]-	580.22105	247.6
[M+Na-2H]-	542.18187	219.0
[M]+	521.20665	207.7
[M]-	521.20775	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.21448

221.7

[M+Na]+

544.19642

226.0

[M-H]-

520.19992

221.7

[M+NH4]+

539.24102

221.7

[M+K]+

560.17036

216.9

[M+H-H2O]+

504.20446

201.0

[M+HCOO]-

566.20540

220.6

[M+CH3COO]-

580.22105

247.6

[M+Na-2H]-

542.18187

219.0

[M]+

521.20665

207.7

[M]-

521.20775

207.7

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

Chembl428910

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe