CID 483367

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

591.31305 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.32033 243.6
[M+Na]+ 614.30227 240.7
[M-H]- 590.30577 253.7
[M+NH4]+ 609.34687 244.2
[M+K]+ 630.27621 237.0
[M+H-H2O]+ 574.31031 230.2
[M+HCOO]- 636.31125 253.6
[M+CH3COO]- 650.32690 264.8
[M+Na-2H]- 612.28772 240.3
[M]+ 591.31250 245.7
[M]- 591.31360 245.7
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.