CID 5481725

{(2s)-2-(3-chlorophenyl)-4-[4-hydroxy-4-(3-phenylpropyl)piperidyl]butyl}methyl(phenylsulfonyl)amine

Structural Information

Molecular Formula
C31H39ClN2O3S
SMILES
CN(C[C@@H](CCN1CCC(CC1)(CCCC2=CC=CC=C2)O)C3=CC(=CC=C3)Cl)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C31H39ClN2O3S/c1-33(38(36,37)30-15-6-3-7-16-30)25-28(27-13-8-14-29(32)24-27)17-21-34-22-19-31(35,20-23-34)18-9-12-26-10-4-2-5-11-26/h2-8,10-11,13-16,24,28,35H,9,12,17-23,25H2,1H3/t28-/m1/s1
InChIKey
DYBDUQMTFUOQBP-MUUNZHRXSA-N
Compound name
N-[(2S)-2-(3-chlorophenyl)-4-[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.237 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.24428 231.9
[M+Na]+ 577.22622 232.9
[M-H]- 553.22972 240.3
[M+NH4]+ 572.27082 236.5
[M+K]+ 593.20016 225.9
[M+H-H2O]+ 537.23426 220.6
[M+HCOO]- 599.23520 236.5
[M+CH3COO]- 613.25085 247.8
[M+Na-2H]- 575.21167 230.9
[M]+ 554.23645 233.8
[M]- 554.23755 233.8
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

No patent data available for this compound.