CID 478327

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

Structural Information

Molecular Formula
C33H43N3O5S
SMILES
CCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)(CO)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C33H43N3O5S/c1-3-36(32(38)41-25-28-13-7-4-8-14-28)30-19-22-35(23-20-30)24-21-33(27-37,29-15-9-5-10-16-29)26-34(2)42(39,40)31-17-11-6-12-18-31/h4-18,30,37H,3,19-27H2,1-2H3
InChIKey
LPAWLVPAYNFQCL-UHFFFAOYSA-N
Compound name
benzyl N-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.29236 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.29964 239.5
[M+Na]+ 616.28158 236.0
[M-H]- 592.28508 248.2
[M+NH4]+ 611.32618 239.1
[M+K]+ 632.25552 232.8
[M+H-H2O]+ 576.28962 226.7
[M+HCOO]- 638.29056 248.2
[M+CH3COO]- 652.30621 260.3
[M+Na-2H]- 614.26703 240.1
[M]+ 593.29181 240.4
[M]- 593.29291 240.4
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.