CID 56935797

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

Structural Information

Molecular Formula
C24H45Cl5O8S2
SMILES
CCCCCCCC(C(C(C(CC(CCCCCCCCCC(COS(=O)(=O)O)Cl)Cl)Cl)OS(=O)(=O)O)Cl)Cl
InChI
InChI=1S/C24H45Cl5O8S2/c1-2-3-4-8-13-16-21(27)23(29)24(37-39(33,34)35)22(28)17-19(25)14-11-9-6-5-7-10-12-15-20(26)18-36-38(30,31)32/h19-24H,2-18H2,1H3,(H,30,31,32)(H,33,34,35)
InChIKey
WAZWQAUPFQVNCE-UHFFFAOYSA-N
Compound name
(8,9,11,13,23-pentachloro-24-sulfooxytetracosan-10-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.09985 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.10713 237.3
[M+Na]+ 723.08907 240.4
[M-H]- 699.09257 236.1
[M+NH4]+ 718.13367 247.4
[M+K]+ 739.06301 245.9
[M+H-H2O]+ 683.09711 238.5
[M+HCOO]- 745.09805 237.5
[M+CH3COO]- 759.11370 255.4
[M+Na-2H]- 721.07452 229.9
[M]+ 700.09930 253.4
[M]- 700.10040 253.4
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.