CID 483376

{1-[(benzenesulfonyl-methyl-amino)-methyl-phenyl-butyl]-piperidin-4-yl}-prop-2-ynyl-carbamic acid, benzyl ester

Structural Information

Molecular Formula
C34H41N3O4S
SMILES
CC(CCN1CCC(CC1)N(CC#C)C(=O)OCC2=CC=CC=C2)(CN(C)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C34H41N3O4S/c1-4-23-37(33(38)41-27-29-14-8-5-9-15-29)31-20-24-36(25-21-31)26-22-34(2,30-16-10-6-11-17-30)28-35(3)42(39,40)32-18-12-7-13-19-32/h1,5-19,31H,20-28H2,2-3H3
InChIKey
ZPUKDUQDRUEYIN-UHFFFAOYSA-N
Compound name
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

587.2818 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.28908 252.2
[M+Na]+ 610.27102 253.2
[M-H]- 586.27452 258.5
[M+NH4]+ 605.31562 252.0
[M+K]+ 626.24496 245.9
[M+H-H2O]+ 570.27906 233.6
[M+HCOO]- 632.28000 256.4
[M+CH3COO]- 646.29565 261.1
[M+Na-2H]- 608.25647 249.0
[M]+ 587.28125 246.8
[M]- 587.28235 246.8
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.