PubChemLite - Sr-2211 (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	227.6
[M+Na]+	550.17002	233.1
[M-H]-	526.17352	224.9
[M+NH4]+	545.21462	227.4
[M+K]+	566.14396	223.2
[M+H-H2O]+	510.17806	208.9
[M+HCOO]-	572.17900	227.8
[M+CH3COO]-	586.19465	241.2
[M+Na-2H]-	548.15547	226.1
[M]+	527.18025	214.2
[M]-	527.18135	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.18808

227.6

[M+Na]+

550.17002

233.1

[M-H]-

526.17352

224.9

[M+NH4]+

545.21462

227.4

[M+K]+

566.14396

223.2

[M+H-H2O]+

510.17806

208.9

[M+HCOO]-

572.17900

227.8

[M+CH3COO]-

586.19465

241.2

[M+Na-2H]-

548.15547

226.1

[M]+

527.18025

214.2

[M]-

527.18135

214.2

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

Sr-2211

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe