CID 197240

113045-24-2

Structural Information

Molecular Formula
C29H34N2O3S
SMILES
CN(CCC1CCN(CC1)CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)S(=O)(=O)CC4=CC=CC=C4
InChI
InChI=1S/C29H34N2O3S/c1-30(19-16-24-17-20-31(21-18-24)22-25-8-4-2-5-9-25)29(32)27-12-14-28(15-13-27)35(33,34)23-26-10-6-3-7-11-26/h2-15,24H,16-23H2,1H3
InChIKey
PHAJWHZJGVUZRT-UHFFFAOYSA-N
Compound name
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

12
Patents

490.229 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.23628 219.4
[M+Na]+ 513.21822 220.5
[M-H]- 489.22172 229.4
[M+NH4]+ 508.26282 224.3
[M+K]+ 529.19216 214.5
[M+H-H2O]+ 473.22626 207.1
[M+HCOO]- 535.22720 230.6
[M+CH3COO]- 549.24285 240.5
[M+Na-2H]- 511.20367 218.3
[M]+ 490.22845 218.6
[M]- 490.22955 218.6
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