PubChemLite - 1359164-11-6 (C26H24F7N3O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=CC=C(C=C2)C3=C(C=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O)F)CC4=CC=NC=C4

InChI

InChI=1S/C26H24F7N3O/c27-23-15-21(24(37,25(28,29)30)26(31,32)33)5-6-22(23)20-3-1-18(2-4-20)16-35-11-13-36(14-12-35)17-19-7-9-34-10-8-19/h1-10,15,37H,11-14,16-17H2

InChIKey

KVHKWAZUPPBMLL-UHFFFAOYSA-N

Compound name

1,1,1,3,3,3-hexafluoro-2-[3-fluoro-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]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]+	528.18808	205.6
[M+Na]+	550.17002	210.0
[M+NH4]+	545.21462	205.6
[M+K]+	566.14396	205.9
[M-H]-	526.17352	201.1
[M+Na-2H]-	548.15547	207.6
[M]+	527.18025	204.6
[M]-	527.18135	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.18808

205.6

[M+Na]+

550.17002

210.0

[M+NH4]+

545.21462

205.6

[M+K]+

566.14396

205.9

[M-H]-

526.17352

201.1

[M+Na-2H]-

548.15547

207.6

[M]+

527.18025

204.6

[M]-

527.18135

204.6

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

1359164-11-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe