CID 3072772

1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-ethoxycarbonylmethoxy-3-phenylthiopropyl)piperazine

Structural Information

Molecular Formula
C33H40F2N2O3S
SMILES
CCOC(=O)COC(CN1CCN(CC1)CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CSC4=CC=CC=C4
InChI
InChI=1S/C33H40F2N2O3S/c1-2-39-33(38)24-40-30(25-41-31-7-4-3-5-8-31)23-37-21-19-36(20-22-37)18-6-9-32(26-10-14-28(34)15-11-26)27-12-16-29(35)17-13-27/h3-5,7-8,10-17,30,32H,2,6,9,18-25H2,1H3
InChIKey
RMTRBMHNYDCJPE-UHFFFAOYSA-N
Compound name
ethyl 2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

582.27277 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.28005 240.0
[M+Na]+ 605.26199 250.0
[M+NH4]+ 600.30659 243.9
[M+K]+ 621.23593 239.5
[M-H]- 581.26549 243.3
[M+Na-2H]- 603.24744 246.1
[M]+ 582.27222 242.6
[M]- 582.27332 242.6
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