CID 117852958

N-(3-fluoro-2-{2-[(2s,6r)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide

Structural Information

Molecular Formula
C34H34F3N3O3S
SMILES
C[C@@H]1CNC[C@@H](N1S(=O)(=O)C2=CC=CC=C2)CCC3=C(C=CC=C3F)NC(=O)CC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
InChI
InChI=1S/C34H34F3N3O3S/c1-23-21-38-22-28(40(23)44(42,43)29-6-3-2-4-7-29)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28+/m1/s1
InChIKey
PKXSVHQEPFONSZ-LXFBAYGMSA-N
Compound name
N-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

621.2273 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.23458 246.9
[M+Na]+ 644.21652 249.2
[M-H]- 620.22002 252.4
[M+NH4]+ 639.26112 243.7
[M+K]+ 660.19046 239.4
[M+H-H2O]+ 604.22456 230.7
[M+HCOO]- 666.22550 249.9
[M+CH3COO]- 680.24115 261.6
[M+Na-2H]- 642.20197 241.4
[M]+ 621.22675 240.9
[M]- 621.22785 240.9
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