CID 56935791

11,15-dichloro-docosane-1,14-disulfate

Structural Information

Molecular Formula
C22H44Cl2O8S2
SMILES
CCCCCCCC(C(CCC(CCCCCCCCCCOS(=O)(=O)O)Cl)OS(=O)(=O)O)Cl
InChI
InChI=1S/C22H44Cl2O8S2/c1-2-3-4-9-13-16-21(24)22(32-34(28,29)30)18-17-20(23)15-12-10-7-5-6-8-11-14-19-31-33(25,26)27/h20-22H,2-19H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKey
QQYZBYZNIRPGDE-UHFFFAOYSA-N
Compound name
(8,12-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

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.19278 227.7
[M+Na]+ 593.17472 228.7
[M-H]- 569.17822 220.6
[M+NH4]+ 588.21932 232.4
[M+K]+ 609.14866 230.6
[M+H-H2O]+ 553.18276 216.9
[M+HCOO]- 615.18370 233.6
[M+CH3COO]- 629.19935 239.3
[M+Na-2H]- 591.16017 215.0
[M]+ 570.18495 236.6
[M]- 570.18605 236.6
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.