CID 456180

Schembl8043391

Structural Information

Molecular Formula
C25H37N3O4S2
SMILES
CCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)C
InChI
InChI=1S/C25H37N3O4S2/c1-4-28(33(3,29)30)24-16-19-27(20-17-24)18-15-23(22-11-7-5-8-12-22)21-26(2)34(31,32)25-13-9-6-10-14-25/h5-14,23-24H,4,15-21H2,1-3H3
InChIKey
DOMHLBINMYOKHQ-UHFFFAOYSA-N
Compound name
N-[4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

507.22253 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.22981 217.8
[M+Na]+ 530.21175 217.7
[M-H]- 506.21525 225.3
[M+NH4]+ 525.25635 222.8
[M+K]+ 546.18569 213.6
[M+H-H2O]+ 490.21979 207.3
[M+HCOO]- 552.22073 224.2
[M+CH3COO]- 566.23638 245.7
[M+Na-2H]- 528.19720 218.7
[M]+ 507.22198 219.8
[M]- 507.22308 219.8
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.