CID 3023697

Sodium 1,4-diisotridecyl sulphonatosuccinate

Structural Information

Molecular Formula
C30H58O7S
SMILES
CC(C)CCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCC(C)C)S(=O)(=O)O
InChI
InChI=1S/C30H58O7S/c1-26(2)21-17-13-9-5-7-11-15-19-23-36-29(31)25-28(38(33,34)35)30(32)37-24-20-16-12-8-6-10-14-18-22-27(3)4/h26-28H,5-25H2,1-4H3,(H,33,34,35)
InChIKey
XCNMHPMTEZXXTF-UHFFFAOYSA-N
Compound name
1,4-bis(11-methyldodecoxy)-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

154
Patents

562.3903 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.39758 247.4
[M+Na]+ 585.37952 251.2
[M+NH4]+ 580.42412 252.3
[M+K]+ 601.35346 247.5
[M-H]- 561.38302 239.6
[M+Na-2H]- 583.36497 249.6
[M]+ 562.38975 246.4
[M]- 562.39085 246.4
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