CID 478334

{1-[(benzenesulfonyl-methyl-amino)-methylaminomethyl-phenyl-butyl]-piperidin-4-yl}-ethyl-carbamic acid, benzyl ester

Structural Information

Molecular Formula
C34H46N4O4S
SMILES
CCN(C1CCN(CC1)CCC(CNC)(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C34H46N4O4S/c1-4-38(33(39)42-26-29-14-8-5-9-15-29)31-20-23-37(24-21-31)25-22-34(27-35-2,30-16-10-6-11-17-30)28-36(3)43(40,41)32-18-12-7-13-19-32/h5-19,31,35H,4,20-28H2,1-3H3
InChIKey
MGRYMVSVYNSUMU-UHFFFAOYSA-N
Compound name
benzyl N-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-(methylamino)-3-phenylbutyl]piperidin-4-yl]-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.324 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.33128 243.1
[M+Na]+ 629.31322 239.0
[M-H]- 605.31672 252.8
[M+NH4]+ 624.35782 242.6
[M+K]+ 645.28716 235.6
[M+H-H2O]+ 589.32126 229.7
[M+HCOO]- 651.32220 253.7
[M+CH3COO]- 665.33785 268.2
[M+Na-2H]- 627.29867 244.2
[M]+ 606.32345 244.1
[M]- 606.32455 244.1
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.