CID 87079855

72796-95-3

Structural Information

Molecular Formula
C19H36O7S
SMILES
CCCCCCCCCCOC(=O)CC(C(=O)OCCC(C)C)S(=O)(=O)O
InChI
InChI=1S/C19H36O7S/c1-4-5-6-7-8-9-10-11-13-25-18(20)15-17(27(22,23)24)19(21)26-14-12-16(2)3/h16-17H,4-15H2,1-3H3,(H,22,23,24)
InChIKey
YTGIJGYHWGNUNB-UHFFFAOYSA-N
Compound name
4-decoxy-1-(3-methylbutoxy)-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

408.21817 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.22545 199.6
[M+Na]+ 431.20739 200.3
[M-H]- 407.21089 200.3
[M+NH4]+ 426.25199 211.6
[M+K]+ 447.18133 198.5
[M+H-H2O]+ 391.21543 192.7
[M+HCOO]- 453.21637 212.1
[M+CH3COO]- 467.23202 219.8
[M+Na-2H]- 429.19284 194.1
[M]+ 408.21762 208.3
[M]- 408.21872 208.3
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