CID 109545

68133-68-6

Structural Information

Molecular Formula
C18H34O7S
SMILES
CCCCCCOC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O
InChI
InChI=1S/C18H34O7S/c1-4-7-9-10-12-24-17(19)13-16(26(21,22)23)18(20)25-14-15(6-3)11-8-5-2/h15-16H,4-14H2,1-3H3,(H,21,22,23)
InChIKey
ZHKIKSOZKWSDQF-UHFFFAOYSA-N
Compound name
1-(2-ethylhexoxy)-4-hexoxy-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

394.2025 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.20978 195.2
[M+Na]+ 417.19172 196.4
[M-H]- 393.19522 196.9
[M+NH4]+ 412.23632 207.8
[M+K]+ 433.16566 194.8
[M+H-H2O]+ 377.19976 188.5
[M+HCOO]- 439.20070 208.7
[M+CH3COO]- 453.21635 217.0
[M+Na-2H]- 415.17717 190.2
[M]+ 394.20195 205.2
[M]- 394.20305 205.2
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