CID 111031

7775-05-5

Structural Information

Molecular Formula
C22H42O7S
SMILES
CC(C)CC(CC(C)C)OC(=O)CC(C(=O)OC(CC(C)C)CC(C)C)S(=O)(=O)O
InChI
InChI=1S/C22H42O7S/c1-14(2)9-18(10-15(3)4)28-21(23)13-20(30(25,26)27)22(24)29-19(11-16(5)6)12-17(7)8/h14-20H,9-13H2,1-8H3,(H,25,26,27)
InChIKey
VRTKGLMIKJYBBI-UHFFFAOYSA-N
Compound name
1,4-bis(2,6-dimethylheptan-4-yloxy)-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.26514 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.27242 215.1
[M+Na]+ 473.25436 222.4
[M-H]- 449.25786 216.4
[M+NH4]+ 468.29896 229.1
[M+K]+ 489.22830 223.5
[M+H-H2O]+ 433.26240 218.2
[M+HCOO]- 495.26334 209.2
[M+CH3COO]- 509.27899 232.9
[M+Na-2H]- 471.23981 207.3
[M]+ 450.26459 218.9
[M]- 450.26569 218.9
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.