CID 478326

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

Structural Information

Molecular Formula
C33H40N4O4S
SMILES
CCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)(C#N)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C33H40N4O4S/c1-3-37(32(38)41-25-28-13-7-4-8-14-28)30-19-22-36(23-20-30)24-21-33(26-34,29-15-9-5-10-16-29)27-35(2)42(39,40)31-17-11-6-12-18-31/h4-18,30H,3,19-25,27H2,1-2H3
InChIKey
HNSZMWRHUXAABL-UHFFFAOYSA-N
Compound name
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-cyano-3-phenylbutyl]piperidin-4-yl]-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.27704 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.28432 251.0
[M+Na]+ 611.26626 251.7
[M-H]- 587.26976 258.2
[M+NH4]+ 606.31086 250.9
[M+K]+ 627.24020 245.6
[M+H-H2O]+ 571.27430 231.9
[M+HCOO]- 633.27524 257.5
[M+CH3COO]- 647.29089 265.0
[M+Na-2H]- 609.25171 249.3
[M]+ 588.27649 246.2
[M]- 588.27759 246.2
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.