CID 478475

Chembl82207

Structural Information

Molecular Formula
C26H31ClN2O2S
SMILES
CN(CCC1=CC=CC=C1)CC[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C26H31ClN2O2S/c1-28(18-16-22-10-5-3-6-11-22)19-17-24(23-12-9-13-25(27)20-23)21-29(2)32(30,31)26-14-7-4-8-15-26/h3-15,20,24H,16-19,21H2,1-2H3/t24-/m1/s1
InChIKey
LDKUNYPURMWIMV-XMMPIXPASA-N
Compound name
N-[(2S)-2-(3-chlorophenyl)-4-[methyl(2-phenylethyl)amino]butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.17947 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.18675 214.2
[M+Na]+ 493.16869 217.4
[M-H]- 469.17219 224.9
[M+NH4]+ 488.21329 223.3
[M+K]+ 509.14263 211.6
[M+H-H2O]+ 453.17673 203.9
[M+HCOO]- 515.17767 227.3
[M+CH3COO]- 529.19332 241.6
[M+Na-2H]- 491.15414 214.5
[M]+ 470.17892 221.0
[M]- 470.18002 221.0
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.