CID 3072758

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

Structural Information

Molecular Formula
C32H40F2N2OS
SMILES
C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CSCCCC4=CC=CC=C4)O
InChI
InChI=1S/C32H40F2N2OS/c33-29-14-10-27(11-15-29)32(28-12-16-30(34)17-13-28)9-4-18-35-19-21-36(22-20-35)24-31(37)25-38-23-5-8-26-6-2-1-3-7-26/h1-3,6-7,10-17,31-32,37H,4-5,8-9,18-25H2
InChIKey
LQWSAZMHPWNXAG-UHFFFAOYSA-N
Compound name
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

538.28296 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.29024 232.0
[M+Na]+ 561.27218 243.0
[M+NH4]+ 556.31678 237.2
[M+K]+ 577.24612 231.1
[M-H]- 537.27568 236.1
[M+Na-2H]- 559.25763 238.8
[M]+ 538.28241 235.1
[M]- 538.28351 235.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe