CID 34668

1,4-diisooctyl sulphosuccinate

Structural Information

Molecular Formula
C20H38O7S
SMILES
CCCCCCC(C)OC(=O)CC(C(=O)OC(C)CCCCCC)S(=O)(=O)O
InChI
InChI=1S/C20H38O7S/c1-5-7-9-11-13-16(3)26-19(21)15-18(28(23,24)25)20(22)27-17(4)14-12-10-8-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)
InChIKey
DIDMQECWEAWNQA-UHFFFAOYSA-N
Compound name
1,4-di(octan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

52
Patents

422.23383 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.24111 208.7
[M+Na]+ 445.22305 214.6
[M-H]- 421.22655 205.1
[M+NH4]+ 440.26765 216.8
[M+K]+ 461.19699 202.0
[M+H-H2O]+ 405.23109 196.5
[M+HCOO]- 467.23203 213.0
[M+CH3COO]- 481.24768 223.6
[M+Na-2H]- 443.20850 196.5
[M]+ 422.23328 212.0
[M]- 422.23438 212.0
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