CID 56935794

2,2,11,13,16-pentachloro-docosane-1,14-disulfate

Structural Information

Molecular Formula
C22H41Cl5O8S2
SMILES
CCCCCCC(CC(C(CC(CCCCCCCCC(COS(=O)(=O)O)(Cl)Cl)Cl)Cl)OS(=O)(=O)O)Cl
InChI
InChI=1S/C22H41Cl5O8S2/c1-2-3-4-9-13-19(24)16-21(35-37(31,32)33)20(25)15-18(23)12-10-7-5-6-8-11-14-22(26,27)17-34-36(28,29)30/h18-21H,2-17H2,1H3,(H,28,29,30)(H,31,32,33)
InChIKey
OWZXJAFOLNMCCO-UHFFFAOYSA-N
Compound name
(7,10,12,21,21-pentachloro-22-sulfooxydocosan-9-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.06854 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.07582 225.5
[M+Na]+ 695.05776 227.9
[M-H]- 671.06126 224.6
[M+NH4]+ 690.10236 234.3
[M+K]+ 711.03170 233.0
[M+H-H2O]+ 655.06580 219.6
[M+HCOO]- 717.06674 231.1
[M+CH3COO]- 731.08239 249.9
[M+Na-2H]- 693.04321 215.3
[M]+ 672.06799 242.9
[M]- 672.06909 242.9
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.