CID 112632

Sodium 1,4-bis(2,6-dimethylheptyl) sulphonatosuccinate

Structural Information

Molecular Formula
C22H42O7S
SMILES
CC(C)CCCC(C)COC(=O)CC(C(=O)OCC(C)CCCC(C)C)S(=O)(=O)O
InChI
InChI=1S/C22H42O7S/c1-16(2)9-7-11-18(5)14-28-21(23)13-20(30(25,26)27)22(24)29-15-19(6)12-8-10-17(3)4/h16-20H,7-15H2,1-6H3,(H,25,26,27)
InChIKey
LGGAPGPXCFVHJS-UHFFFAOYSA-N
Compound name
1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

450.26514 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.27242 215.8
[M+Na]+ 473.25436 222.2
[M-H]- 449.25786 214.3
[M+NH4]+ 468.29896 226.8
[M+K]+ 489.22830 222.1
[M+H-H2O]+ 433.26240 217.9
[M+HCOO]- 495.26334 214.5
[M+CH3COO]- 509.27899 231.0
[M+Na-2H]- 471.23981 206.7
[M]+ 450.26459 219.2
[M]- 450.26569 219.2
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