CID 108430

60247-61-2

Structural Information

Molecular Formula
C41H57ClN2O8S2
SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C(C)(C)C)OC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)O
InChI
InChI=1S/C41H57ClN2O8S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-53(48,49)44-31-19-28-36(42)37(30-31)43-40(47)38(39(46)41(2,3)4)52-33-22-26-35(27-23-33)54(50,51)34-24-20-32(45)21-25-34/h19-28,30,38,44-45H,5-18,29H2,1-4H3,(H,43,47)
InChIKey
KNWWADFQECPVGP-UHFFFAOYSA-N
Compound name
N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-4,4-dimethyl-3-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

804.32446 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.33174 285.9
[M+Na]+ 827.31368 290.3
[M+NH4]+ 822.35828 285.0
[M+K]+ 843.28762 282.2
[M-H]- 803.31718 286.1
[M+Na-2H]- 825.29913 288.9
[M]+ 804.32391 287.4
[M]- 804.32501 287.4
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

patents stripe