CID 478471

Chembl312231

Structural Information

Molecular Formula
C25H29ClN2O2S
SMILES
CN(C[C@@H](CCNCCC1=CC=CC=C1)C2=CC(=CC=C2)Cl)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C25H29ClN2O2S/c1-28(31(29,30)25-13-6-3-7-14-25)20-23(22-11-8-12-24(26)19-22)16-18-27-17-15-21-9-4-2-5-10-21/h2-14,19,23,27H,15-18,20H2,1H3/t23-/m1/s1
InChIKey
HPYNERYCUSEAEW-HSZRJFAPSA-N
Compound name
N-[(2S)-2-(3-chlorophenyl)-4-(2-phenylethylamino)butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.16382 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.17110 209.4
[M+Na]+ 479.15304 213.0
[M-H]- 455.15654 218.9
[M+NH4]+ 474.19764 218.5
[M+K]+ 495.12698 206.0
[M+H-H2O]+ 439.16108 199.6
[M+HCOO]- 501.16202 222.4
[M+CH3COO]- 515.17767 235.6
[M+Na-2H]- 477.13849 210.9
[M]+ 456.16327 214.7
[M]- 456.16437 214.7
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.