CID 42607315

Docosanediol-1,14-disulfate

Structural Information

Molecular Formula
C22H46O8S2
SMILES
CCCCCCCCC(CCCCCCCCCCCCCOS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C22H46O8S2/c1-2-3-4-5-13-16-19-22(30-32(26,27)28)20-17-14-11-9-7-6-8-10-12-15-18-21-29-31(23,24)25/h22H,2-21H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKey
UUCGHXFCAGWVSX-UHFFFAOYSA-N
Compound name
22-sulfooxydocosan-9-yl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.2634 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.27068 222.1
[M+Na]+ 525.25262 221.4
[M-H]- 501.25612 210.7
[M+NH4]+ 520.29722 222.5
[M+K]+ 541.22656 221.1
[M+H-H2O]+ 485.26066 217.6
[M+HCOO]- 547.26160 232.1
[M+CH3COO]- 561.27725 231.2
[M+Na-2H]- 523.23807 207.2
[M]+ 502.26285 226.3
[M]- 502.26395 226.3
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.