CID 174874

40754-59-4

Structural Information

Molecular Formula
C22H42O10S
SMILES
CCCCCCCCCCCCOCCOCCOCCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H42O10S/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-14-30-15-16-31-17-18-32-21(23)19-20(22(24)25)33(26,27)28/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28)
InChIKey
BIRKYPLTDXNMDB-UHFFFAOYSA-N
Compound name
4-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

498.24988 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.25716 224.9
[M+Na]+ 521.23910 226.7
[M-H]- 497.24260 218.8
[M+NH4]+ 516.28370 229.5
[M+K]+ 537.21304 224.2
[M+H-H2O]+ 481.24714 223.8
[M+HCOO]- 543.24808 231.0
[M+CH3COO]- 557.26373 231.9
[M+Na-2H]- 519.22455 211.0
[M]+ 498.24933 227.0
[M]- 498.25043 227.0
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

No patent data available for this compound.