CID 483373

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

Structural Information

Molecular Formula
C34H45N3O4S
SMILES
CCCN(C1CCN(CC1)CC[C@](C)(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C34H45N3O4S/c1-4-23-37(33(38)41-27-29-14-8-5-9-15-29)31-20-24-36(25-21-31)26-22-34(2,30-16-10-6-11-17-30)28-35(3)42(39,40)32-18-12-7-13-19-32/h5-19,31H,4,20-28H2,1-3H3/t34-/m1/s1
InChIKey
RPJUPXXUGNBZIN-UUWRZZSWSA-N
Compound name
benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-propylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.31305 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.32033 242.5
[M+Na]+ 614.30227 239.4
[M-H]- 590.30577 252.4
[M+NH4]+ 609.34687 243.0
[M+K]+ 630.27621 235.8
[M+H-H2O]+ 574.31031 229.2
[M+HCOO]- 636.31125 252.1
[M+CH3COO]- 650.32690 263.1
[M+Na-2H]- 612.28772 242.2
[M]+ 591.31250 244.1
[M]- 591.31360 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.