CID 483370

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

Structural Information

Molecular Formula
C37H45N3O4S
SMILES
CCCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C37H45N3O4S/c1-3-24-40(37(41)44-29-33-17-12-16-31-15-10-11-20-36(31)33)34-22-26-39(27-23-34)25-21-32(30-13-6-4-7-14-30)28-38(2)45(42,43)35-18-8-5-9-19-35/h4-20,32,34H,3,21-29H2,1-2H3
InChIKey
XTQUGJKSYLHXLE-UHFFFAOYSA-N
Compound name
naphthalen-1-ylmethyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-propylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.31305 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.32033 249.5
[M+Na]+ 650.30227 246.1
[M-H]- 626.30577 259.5
[M+NH4]+ 645.34687 249.0
[M+K]+ 666.27621 242.0
[M+H-H2O]+ 610.31031 235.5
[M+HCOO]- 672.31125 257.9
[M+CH3COO]- 686.32690 270.6
[M+Na-2H]- 648.28772 248.4
[M]+ 627.31250 250.8
[M]- 627.31360 250.8
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.