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

literature stripe

Patent stripe

patents stripe