CID 56935790

13-chloro-docosane-1,14-disulfate

Structural Information

Molecular Formula
C22H45ClO8S2
SMILES
CCCCCCCCC(C(CCCCCCCCCCCCOS(=O)(=O)O)Cl)OS(=O)(=O)O
InChI
InChI=1S/C22H45ClO8S2/c1-2-3-4-5-13-16-19-22(31-33(27,28)29)21(23)18-15-12-10-8-6-7-9-11-14-17-20-30-32(24,25)26/h21-22H,2-20H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKey
IENDHJUGFNARNE-UHFFFAOYSA-N
Compound name
(10-chloro-22-sulfooxydocosan-9-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.2244 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.23168 225.2
[M+Na]+ 559.21362 225.3
[M-H]- 535.21712 215.9
[M+NH4]+ 554.25822 227.7
[M+K]+ 575.18756 226.1
[M+H-H2O]+ 519.22166 221.7
[M+HCOO]- 581.22260 233.1
[M+CH3COO]- 595.23825 235.2
[M+Na-2H]- 557.19907 211.2
[M]+ 536.22385 231.6
[M]- 536.22495 231.6
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.