CID 110430

68516-70-1

Structural Information

Molecular Formula
C39H53ClN2O5S
SMILES
CCCCCCCCCCCCCCCCCCOC1=CC=CC=C1C(=O)CC(=O)NC2=C(C=CC(=C2)S(=O)(=O)NC3=CC=CC=C3)Cl
InChI
InChI=1S/C39H53ClN2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-29-47-38-26-21-20-25-34(38)37(43)31-39(44)41-36-30-33(27-28-35(36)40)48(45,46)42-32-23-18-17-19-24-32/h17-21,23-28,30,42H,2-16,22,29,31H2,1H3,(H,41,44)
InChIKey
DFKPOYWYIKFZJL-UHFFFAOYSA-N
Compound name
N-[2-chloro-5-(phenylsulfamoyl)phenyl]-3-(2-octadecoxyphenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.33636 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.34364 275.0
[M+Na]+ 719.32558 283.6
[M+NH4]+ 714.37018 277.3
[M+K]+ 735.29952 271.7
[M-H]- 695.32908 279.0
[M+Na-2H]- 717.31103 279.7
[M]+ 696.33581 277.9
[M]- 696.33691 277.9
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.