CID 56935796

14-chlorotetracosane-1,15-disulfate

Structural Information

Molecular Formula
C24H49ClO8S2
SMILES
CCCCCCCCCC(C(CCCCCCCCCCCCCOS(=O)(=O)O)Cl)OS(=O)(=O)O
InChI
InChI=1S/C24H49ClO8S2/c1-2-3-4-5-11-15-18-21-24(33-35(29,30)31)23(25)20-17-14-12-9-7-6-8-10-13-16-19-22-32-34(26,27)28/h23-24H,2-22H2,1H3,(H,26,27,28)(H,29,30,31)
InChIKey
XKTFVUFBGYNAMG-UHFFFAOYSA-N
Compound name
(11-chloro-24-sulfooxytetracosan-10-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.25574 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.26302 232.4
[M+Na]+ 587.24496 232.2
[M-H]- 563.24846 222.3
[M+NH4]+ 582.28956 234.8
[M+K]+ 603.21890 233.7
[M+H-H2O]+ 547.25300 228.6
[M+HCOO]- 609.25394 239.5
[M+CH3COO]- 623.26959 240.7
[M+Na-2H]- 585.23041 217.5
[M]+ 564.25519 238.8
[M]- 564.25629 238.8
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.