CID 478323

(1-{3-[(benzenesulfonyl-methyl-amino)-methyl]-3-phenyl-hexyl}-piperidin-4-yl)-ethyl-carbamic acid, benzyl ester

Structural Information

Molecular Formula
C35H47N3O4S
SMILES
CCCC(CCN1CCC(CC1)N(CC)C(=O)OCC2=CC=CC=C2)(CN(C)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C35H47N3O4S/c1-4-23-35(31-17-11-7-12-18-31,29-36(3)43(40,41)33-19-13-8-14-20-33)24-27-37-25-21-32(22-26-37)38(5-2)34(39)42-28-30-15-9-6-10-16-30/h6-20,32H,4-5,21-29H2,1-3H3
InChIKey
YBQHYELTEKZLPO-UHFFFAOYSA-N
Compound name
benzyl N-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylhexyl]piperidin-4-yl]-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.32874 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.33602 246.4
[M+Na]+ 628.31796 242.9
[M-H]- 604.32146 256.1
[M+NH4]+ 623.36256 246.3
[M+K]+ 644.29190 239.0
[M+H-H2O]+ 588.32600 232.9
[M+HCOO]- 650.32694 255.6
[M+CH3COO]- 664.34259 265.8
[M+Na-2H]- 626.30341 245.7
[M]+ 605.32819 248.3
[M]- 605.32929 248.3
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.