CID 56935795

2,2-dichloro-docosane-1,14-disulfate

Structural Information

Molecular Formula
C22H44Cl2O8S2
SMILES
CCCCCCCCC(CCCCCCCCCCCC(COS(=O)(=O)O)(Cl)Cl)OS(=O)(=O)O
InChI
InChI=1S/C22H44Cl2O8S2/c1-2-3-4-5-11-14-17-21(32-34(28,29)30)18-15-12-9-7-6-8-10-13-16-19-22(23,24)20-31-33(25,26)27/h21H,2-20H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKey
WQILCMSIAMQYDH-UHFFFAOYSA-N
Compound name
(21,21-dichloro-22-sulfooxydocosan-9-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.1855 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.19278 220.8
[M+Na]+ 593.17472 220.7
[M-H]- 569.17822 213.4
[M+NH4]+ 588.21932 224.0
[M+K]+ 609.14866 223.0
[M+H-H2O]+ 553.18276 215.9
[M+HCOO]- 615.18370 232.2
[M+CH3COO]- 629.19935 238.3
[M+Na-2H]- 591.16017 208.0
[M]+ 570.18495 231.3
[M]- 570.18605 231.3
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.