CID 478328

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

Structural Information

Molecular Formula
C34H45N3O5S
SMILES
CCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)(COC)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C34H45N3O5S/c1-4-37(33(38)42-26-29-14-8-5-9-15-29)31-20-23-36(24-21-31)25-22-34(28-41-3,30-16-10-6-11-17-30)27-35(2)43(39,40)32-18-12-7-13-19-32/h5-19,31H,4,20-28H2,1-3H3
InChIKey
UKLFGNBXAQZXER-UHFFFAOYSA-N
Compound name
benzyl N-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methoxy-3-phenylbutyl]piperidin-4-yl]-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.308 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.31528 244.9
[M+Na]+ 630.29722 241.4
[M-H]- 606.30072 254.7
[M+NH4]+ 625.34182 244.6
[M+K]+ 646.27116 238.7
[M+H-H2O]+ 590.30526 231.4
[M+HCOO]- 652.30620 254.6
[M+CH3COO]- 666.32185 265.1
[M+Na-2H]- 628.28267 245.1
[M]+ 607.30745 247.8
[M]- 607.30855 247.8
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.