CID 3014608

Sodium 1,4-dihexadecyl sulphonatosuccinate

Structural Information

Molecular Formula
C36H70O7S
SMILES
CCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCC)S(=O)(=O)O
InChI
InChI=1S/C36H70O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42-35(37)33-34(44(39,40)41)36(38)43-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,39,40,41)
InChIKey
OXRYBCLZADTRDD-UHFFFAOYSA-N
Compound name
1,4-dihexadecoxy-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

646.48425 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.49153 266.7
[M+Na]+ 669.47347 268.8
[M-H]- 645.47697 254.1
[M+NH4]+ 664.51807 271.1
[M+K]+ 685.44741 272.1
[M+H-H2O]+ 629.48151 264.8
[M+HCOO]- 691.48245 269.2
[M+CH3COO]- 705.49810 266.7
[M+Na-2H]- 667.45892 248.7
[M]+ 646.48370 269.0
[M]- 646.48480 269.0
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