CID 19008561

Sodium dioctylsulfosuccinate

Structural Information

Molecular Formula
C20H38O7S
SMILES
CCCCCCCCC(CCCCCCCC)(C(C(=O)O)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-20(19(23)24,16-14-12-10-8-6-4-2)17(18(21)22)28(25,26)27/h17H,3-16H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27)
InChIKey
CTTJWXVQRJUJQW-UHFFFAOYSA-N
Compound name
2,2-dioctyl-3-sulfobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

796
References

44168
Patents

422.23383 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.24111 199.4
[M+Na]+ 445.22305 201.9
[M-H]- 421.22655 194.3
[M+NH4]+ 440.26765 201.1
[M+K]+ 461.19699 198.9
[M+H-H2O]+ 405.23109 196.6
[M+HCOO]- 467.23203 205.8
[M+CH3COO]- 481.24768 219.0
[M+Na-2H]- 443.20850 198.6
[M]+ 422.23328 201.6
[M]- 422.23438 201.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe