CID 71587029

Sodium monododecyl sulfosuccinate

Structural Information

Molecular Formula
C17H32O7S
SMILES
CCCCCCCCCCCCOC(=O)C(CCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H32O7S/c1-2-3-4-5-6-7-8-9-10-11-14-24-17(20)15(25(21,22)23)12-13-16(18)19/h15H,2-14H2,1H3,(H,18,19)(H,21,22,23)
InChIKey
ZFXYCEFUXGQEQS-UHFFFAOYSA-N
Compound name
5-dodecoxy-5-oxo-4-sulfopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

380.1869 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19418 191.1
[M+Na]+ 403.17612 192.4
[M-H]- 379.17962 186.5
[M+NH4]+ 398.22072 198.4
[M+K]+ 419.15006 189.6
[M+H-H2O]+ 363.18416 184.5
[M+HCOO]- 425.18510 204.1
[M+CH3COO]- 439.20075 211.5
[M+Na-2H]- 401.16157 187.1
[M]+ 380.18635 199.5
[M]- 380.18745 199.5
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.