CID 166782

Ammonium docosyl sulfate

Structural Information

Molecular Formula
C22H46O4S
SMILES
CCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O
InChI
InChI=1S/C22H46O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27(23,24)25/h2-22H2,1H3,(H,23,24,25)
InChIKey
LGFIRJFZBSYRDL-UHFFFAOYSA-N
Compound name
docosyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

431
Patents

406.31168 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.31896 206.2
[M+Na]+ 429.30090 206.7
[M-H]- 405.30440 202.1
[M+NH4]+ 424.34550 216.9
[M+K]+ 445.27484 201.4
[M+H-H2O]+ 389.30894 198.6
[M+HCOO]- 451.30988 217.7
[M+CH3COO]- 465.32553 222.5
[M+Na-2H]- 427.28635 202.7
[M]+ 406.31113 217.5
[M]- 406.31223 217.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe