CID 3072775

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

Structural Information

Molecular Formula
C30H37F2N3O3S
SMILES
CS(=O)(=O)N(CC(CN1CCN(CC1)CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)O)C4=CC=CC=C4
InChI
InChI=1S/C30H37F2N3O3S/c1-39(37,38)35(28-6-3-2-4-7-28)23-29(36)22-34-20-18-33(19-21-34)17-5-8-30(24-9-13-26(31)14-10-24)25-11-15-27(32)16-12-25/h2-4,6-7,9-16,29-30,36H,5,8,17-23H2,1H3
InChIKey
MRWLJDOGZIOXCK-UHFFFAOYSA-N
Compound name
N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylmethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

557.2524 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.25968 228.4
[M+Na]+ 580.24162 237.3
[M+NH4]+ 575.28622 231.7
[M+K]+ 596.21556 229.2
[M-H]- 556.24512 231.2
[M+Na-2H]- 578.22707 235.2
[M]+ 557.25185 230.5
[M]- 557.25295 230.5
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