CID 111341

68630-88-6

Structural Information

Molecular Formula
C30H58O7S
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)OCC(CC)CCCC)S(=O)(=O)O
InChI
InChI=1S/C30H58O7S/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-36-30(32)28(38(33,34)35)25-29(31)37-26-27(6-3)23-8-5-2/h27-28H,4-26H2,1-3H3,(H,33,34,35)
InChIKey
ROXREGGNCUKVMY-UHFFFAOYSA-N
Compound name
4-(2-ethylhexoxy)-1-octadecoxy-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.3903 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.39758 245.5
[M+Na]+ 585.37952 249.2
[M-H]- 561.38302 236.7
[M+NH4]+ 580.42412 251.6
[M+K]+ 601.35346 250.5
[M+H-H2O]+ 545.38756 244.9
[M+HCOO]- 607.38850 248.0
[M+CH3COO]- 621.40415 250.9
[M+Na-2H]- 583.36497 230.8
[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

No patent data available for this compound.