CID 109447

68516-72-3

Structural Information

Molecular Formula
C22H44O6S
SMILES
CCCCCCCCC(C(CCCCCCCC(=O)OCCCC)S(=O)(=O)O)O
InChI
InChI=1S/C22H44O6S/c1-3-5-7-8-10-13-16-20(23)21(29(25,26)27)17-14-11-9-12-15-18-22(24)28-19-6-4-2/h20-21,23H,3-19H2,1-2H3,(H,25,26,27)
InChIKey
CGNTVRVCFJLMLU-UHFFFAOYSA-N
Compound name
1-butoxy-10-hydroxy-1-oxooctadecane-9-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.28586 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.29314 209.8
[M+Na]+ 459.27508 222.1
[M+NH4]+ 454.31968 219.9
[M+K]+ 475.24902 216.3
[M-H]- 435.27858 209.0
[M+Na-2H]- 457.26053 205.0
[M]+ 436.28531 215.7
[M]- 436.28641 215.7
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.