CID 3072701

1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylaminopropyl)piperazine

Structural Information

Molecular Formula
C29H35F2N3O
SMILES
C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CNC4=CC=CC=C4)O
InChI
InChI=1S/C29H35F2N3O/c30-25-12-8-23(9-13-25)29(24-10-14-26(31)15-11-24)7-4-16-33-17-19-34(20-18-33)22-28(35)21-32-27-5-2-1-3-6-27/h1-3,5-6,8-15,28-29,32,35H,4,7,16-22H2
InChIKey
YIBOKAQCZWKXIM-UHFFFAOYSA-N
Compound name
1-anilino-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

30
Patents

479.2748 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.28208 221.9
[M+Na]+ 502.26402 232.8
[M+NH4]+ 497.30862 226.7
[M+K]+ 518.23796 223.6
[M-H]- 478.26752 226.2
[M+Na-2H]- 500.24947 229.1
[M]+ 479.27425 224.4
[M]- 479.27535 224.4
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