CID 18000665

Disodium isostearyl sulfosuccinate

Structural Information

Molecular Formula
C22H42O7S
SMILES
CC(C)CCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H42O7S/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-29-22(25)20(18-21(23)24)30(26,27)28/h19-20H,3-18H2,1-2H3,(H,23,24)(H,26,27,28)
InChIKey
CHUFWAYQDVKOKB-UHFFFAOYSA-N
Compound name
4-(16-methylheptadecoxy)-4-oxo-3-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

579
Patents

450.26514 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.27242 214.4
[M+Na]+ 473.25436 218.3
[M-H]- 449.25786 208.0
[M+NH4]+ 468.29896 218.5
[M+K]+ 489.22830 216.7
[M+H-H2O]+ 433.26240 205.0
[M+HCOO]- 495.26334 218.4
[M+CH3COO]- 509.27899 226.8
[M+Na-2H]- 471.23981 202.6
[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