CID 486599

Schembl8049241

Structural Information

Molecular Formula
C28H41N3O4S
SMILES
CCCCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C28H41N3O4S/c1-4-5-19-31(28(32)35-3)26-17-21-30(22-18-26)20-16-25(24-12-8-6-9-13-24)23-29(2)36(33,34)27-14-10-7-11-15-27/h6-15,25-26H,4-5,16-23H2,1-3H3
InChIKey
FCZXEHBROANXDI-UHFFFAOYSA-N
Compound name
methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

515.2818 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.28908 225.2
[M+Na]+ 538.27102 223.1
[M-H]- 514.27452 232.9
[M+NH4]+ 533.31562 229.6
[M+K]+ 554.24496 220.6
[M+H-H2O]+ 498.27906 213.4
[M+HCOO]- 560.28000 236.2
[M+CH3COO]- 574.29565 250.7
[M+Na-2H]- 536.25647 222.6
[M]+ 515.28125 227.9
[M]- 515.28235 227.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe