CID 168543

Disodium 4-stearyl sulfosuccinate

Structural Information

Molecular Formula
C22H42O7S
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H42O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-21(23)19-20(22(24)25)30(26,27)28/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28)
InChIKey
HEIDDYGTHXZQGM-UHFFFAOYSA-N
Compound name
4-octadecoxy-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

450.26514 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.27242 214.5
[M+Na]+ 473.25436 217.9
[M-H]- 449.25786 206.6
[M+NH4]+ 468.29896 217.0
[M+K]+ 489.22830 215.7
[M+H-H2O]+ 433.26240 204.8
[M+HCOO]- 495.26334 220.8
[M+CH3COO]- 509.27899 225.9
[M+Na-2H]- 471.23981 202.1
[M]+ 450.26459 216.1
[M]- 450.26569 216.1
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

patents stripe