CID 3013680

Schembl4768770

Structural Information

Molecular Formula
C28H39N3O3S
SMILES
CS(=O)(=O)N1CCCC(C1)C(=O)N(CCCN2CCC(CC2)CC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H39N3O3S/c1-35(33,34)30-18-8-12-26(23-30)28(32)31(27-13-6-3-7-14-27)19-9-17-29-20-15-25(16-21-29)22-24-10-4-2-5-11-24/h2-7,10-11,13-14,25-26H,8-9,12,15-23H2,1H3
InChIKey
WHGKGRONELCPPA-UHFFFAOYSA-N
Compound name
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonyl-N-phenylpiperidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

497.2712 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.27848 219.6
[M+Na]+ 520.26042 218.0
[M-H]- 496.26392 227.1
[M+NH4]+ 515.30502 222.6
[M+K]+ 536.23436 212.6
[M+H-H2O]+ 480.26846 206.9
[M+HCOO]- 542.26940 225.7
[M+CH3COO]- 556.28505 241.4
[M+Na-2H]- 518.24587 216.6
[M]+ 497.27065 214.9
[M]- 497.27175 214.9
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.