CID 112632

63217-13-0

Structural Information

Molecular Formula
C22H42O7S
SMILES
CC(C)CCCC(C)COC(=O)CC(C(=O)OCC(C)CCCC(C)C)S(=O)(=O)O
InChI
InChI=1S/C22H42O7S/c1-16(2)9-7-11-18(5)14-28-21(23)13-20(30(25,26)27)22(24)29-15-19(6)12-8-10-17(3)4/h16-20H,7-15H2,1-6H3,(H,25,26,27)
InChIKey
LGGAPGPXCFVHJS-UHFFFAOYSA-N
Compound name
1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

450.26514 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.27242 219.0
[M+Na]+ 473.25436 223.4
[M+NH4]+ 468.29896 225.7
[M+K]+ 489.22830 218.7
[M-H]- 449.25786 216.2
[M+Na-2H]- 471.23981 224.6
[M]+ 450.26459 219.3
[M]- 450.26569 219.3
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

patents stripe