CID 10504397

Chembl358521

Structural Information

Molecular Formula
C28H32F2N2O2
SMILES
C1CN(CCN1CCCC2=CC=C(C=C2)O)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C28H32F2N2O2/c29-25-9-5-23(6-10-25)28(24-7-11-26(30)12-8-24)34-21-20-32-18-16-31(17-19-32)15-1-2-22-3-13-27(33)14-4-22/h3-14,28,33H,1-2,15-21H2
InChIKey
KEPMHFZSPIKKQX-UHFFFAOYSA-N
Compound name
4-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

466.2432 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.250476 217.2
[M+Na]+ 489.232418 219.5
[M-H]- 465.235924 221.0
[M+NH4]+ 484.277023 220.4
[M+K]+ 505.206358 211.3
[M+H-H2O]+ 449.240460 201.7
[M+HCOO]- 511.241401 227.5
[M+CH3COO]- 525.257051 221.6
[M+Na-2H]- 487.217866 213.7
[M]+ 466.24265142 211.8
[M]- 466.24374858 211.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe