CID 3014605

Sodium 1,4-dioctadecyl sulphonatosuccinate

Structural Information

Molecular Formula
C40H78O7S
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCC)S(=O)(=O)O
InChI
InChI=1S/C40H78O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-39(41)37-38(48(43,44)45)40(42)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,43,44,45)
InChIKey
ZKGXNPQVXPJJJF-UHFFFAOYSA-N
Compound name
1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

662
Patents

702.5468 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.55408 280.3
[M+Na]+ 725.53602 281.7
[M-H]- 701.53952 266.2
[M+NH4]+ 720.58062 284.6
[M+K]+ 741.50996 286.6
[M+H-H2O]+ 685.54406 278.0
[M+HCOO]- 747.54500 281.2
[M+CH3COO]- 761.56065 277.4
[M+Na-2H]- 723.52147 260.6
[M]+ 702.54625 282.7
[M]- 702.54735 282.7
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