CID 478436

Schembl8042196

Structural Information

Molecular Formula
C33H43N3O4S
SMILES
CCCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C33H43N3O4S/c1-3-22-36(33(37)40-27-28-13-7-4-8-14-28)31-20-24-35(25-21-31)23-19-30(29-15-9-5-10-16-29)26-34(2)41(38,39)32-17-11-6-12-18-32/h4-18,30-31H,3,19-27H2,1-2H3
InChIKey
NESOUKIOVGKPKU-UHFFFAOYSA-N
Compound name
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-propylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

577.2974 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.30468 239.0
[M+Na]+ 600.28662 235.8
[M-H]- 576.29012 249.0
[M+NH4]+ 595.33122 239.9
[M+K]+ 616.26056 232.1
[M+H-H2O]+ 560.29466 225.6
[M+HCOO]- 622.29560 249.5
[M+CH3COO]- 636.31125 260.7
[M+Na-2H]- 598.27207 236.9
[M]+ 577.29685 240.3
[M]- 577.29795 240.3
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.