CID 5481722

[(2s)-2-(3-chlorophenyl)-4-(2-1,2,3,4-tetrahydroisoquinolyl)butyl]methyl(phenylsulfonyl)amine

Structural Information

Molecular Formula
C26H29ClN2O2S
SMILES
CN(C[C@@H](CCN1CCC2=CC=CC=C2C1)C3=CC(=CC=C3)Cl)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C26H29ClN2O2S/c1-28(32(30,31)26-12-3-2-4-13-26)19-24(22-10-7-11-25(27)18-22)15-17-29-16-14-21-8-5-6-9-23(21)20-29/h2-13,18,24H,14-17,19-20H2,1H3/t24-/m1/s1
InChIKey
MNRVPZKOHAYRAB-XMMPIXPASA-N
Compound name
N-[(2S)-2-(3-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.16382 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.17110 210.3
[M+Na]+ 491.15304 214.3
[M-H]- 467.15654 218.8
[M+NH4]+ 486.19764 218.7
[M+K]+ 507.12698 207.4
[M+H-H2O]+ 451.16108 199.9
[M+HCOO]- 513.16202 217.6
[M+CH3COO]- 527.17767 217.2
[M+Na-2H]- 489.13849 211.7
[M]+ 468.16327 213.4
[M]- 468.16437 213.4
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.