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

205
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 245.3
[M+Na]+ 585.37952 249.4
[M-H]- 561.38302 238.0
[M+NH4]+ 580.42412 253.0
[M+K]+ 601.35346 251.4
[M+H-H2O]+ 545.38756 245.3
[M+HCOO]- 607.38850 245.4
[M+CH3COO]- 621.40415 251.7
[M+Na-2H]- 583.36497 231.2
[M]+ 562.38975 248.1
[M]- 562.39085 248.1
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