CID 76871820

42016-08-0

Structural Information

Molecular Formula
C22H42O10S
SMILES
CCCCCCCCCCCCOCCOCCOCCC(C(C(=O)O)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C22H42O10S/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-18-16-31-14-12-19(21(23)24)20(22(25)26)33(27,28)29/h19-20H,2-18H2,1H3,(H,23,24)(H,25,26)(H,27,28,29)
InChIKey
WBEKTRMJHXEKBM-UHFFFAOYSA-N
Compound name
2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethyl]-3-sulfobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

498.24988 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.25716 223.2
[M+Na]+ 521.23910 224.3
[M-H]- 497.24260 217.9
[M+NH4]+ 516.28370 227.0
[M+K]+ 537.21304 222.6
[M+H-H2O]+ 481.24714 221.4
[M+HCOO]- 543.24808 225.1
[M+CH3COO]- 557.26373 231.3
[M+Na-2H]- 519.22455 209.2
[M]+ 498.24933 224.2
[M]- 498.25043 224.2
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

No patent data available for this compound.