CID 56935798

2,2,12,14,16,17-hexachlorotetracosane-1,15-disulfate

Structural Information

Molecular Formula
C24H44Cl6O8S2
SMILES
CCCCCCCC(C(C(C(CC(CCCCCCCCCC(COS(=O)(=O)O)(Cl)Cl)Cl)Cl)OS(=O)(=O)O)Cl)Cl
InChI
InChI=1S/C24H44Cl6O8S2/c1-2-3-4-8-12-15-20(26)22(28)23(38-40(34,35)36)21(27)17-19(25)14-11-9-6-5-7-10-13-16-24(29,30)18-37-39(31,32)33/h19-23H,2-18H2,1H3,(H,31,32,33)(H,34,35,36)
InChIKey
KDEBQRHOJZQXGT-UHFFFAOYSA-N
Compound name
(8,9,11,13,23,23-hexachloro-24-sulfooxytetracosan-10-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.06085 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.06813 231.5
[M+Na]+ 757.05007 234.3
[M-H]- 733.05357 232.0
[M+NH4]+ 752.09467 241.7
[M+K]+ 773.02401 240.8
[M+H-H2O]+ 717.05811 231.8
[M+HCOO]- 779.05905 235.0
[M+CH3COO]- 793.07470 257.4
[M+Na-2H]- 755.03552 226.4
[M]+ 734.06030 250.9
[M]- 734.06140 250.9
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.