CID 478318

Schembl8041998

Structural Information

Molecular Formula
C32H41N3O4S
SMILES
CCN(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/C32H41N3O4S/c1-3-35(32(36)39-26-27-13-7-4-8-14-27)30-20-23-34(24-21-30)22-19-29(28-15-9-5-10-16-28)25-33(2)40(37,38)31-17-11-6-12-18-31/h4-18,29-30H,3,19-26H2,1-2H3
InChIKey
ZXGGAWLLOZVQTA-UHFFFAOYSA-N
Compound name
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

563.2818 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.28908 235.1
[M+Na]+ 586.27102 232.3
[M-H]- 562.27452 245.2
[M+NH4]+ 581.31562 236.6
[M+K]+ 602.24496 228.8
[M+H-H2O]+ 546.27906 221.9
[M+HCOO]- 608.28000 245.8
[M+CH3COO]- 622.29565 257.9
[M+Na-2H]- 584.25647 233.4
[M]+ 563.28125 236.1
[M]- 563.28235 236.1
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.