CID 478439

Chembl83773

Structural Information

Molecular Formula
C24H34N4O3S
SMILES
CNC(=O)NC1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C24H34N4O3S/c1-25-24(29)26-22-14-17-28(18-15-22)16-13-21(20-9-5-3-6-10-20)19-27(2)32(30,31)23-11-7-4-8-12-23/h3-12,21-22H,13-19H2,1-2H3,(H2,25,26,29)
InChIKey
RKVDJYGMZAFHDI-UHFFFAOYSA-N
Compound name
1-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-3-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.23517 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.24245 207.5
[M+Na]+ 481.22439 206.6
[M-H]- 457.22789 214.5
[M+NH4]+ 476.26899 213.4
[M+K]+ 497.19833 202.6
[M+H-H2O]+ 441.23243 196.5
[M+HCOO]- 503.23337 220.2
[M+CH3COO]- 517.24902 239.2
[M+Na-2H]- 479.20984 208.1
[M]+ 458.23462 205.6
[M]- 458.23572 205.6
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

No patent data available for this compound.