CID 3013676

Schembl4777250

Structural Information

Molecular Formula
C28H39N3O3S
SMILES
CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H39N3O3S/c1-35(33,34)30-21-15-26(16-22-30)28(32)31(27-11-6-3-7-12-27)18-8-17-29-19-13-25(14-20-29)23-24-9-4-2-5-10-24/h2-7,9-12,25-26H,8,13-23H2,1H3
InChIKey
RKWPPEKDKHJSGW-UHFFFAOYSA-N
Compound name
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonyl-N-phenylpiperidine-4-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

literature stripe

Patent stripe

patents stripe