CID 208882

62052-62-4

Structural Information

Molecular Formula
C17H24O8S2
SMILES
CC(C)OC(=O)C(=C1SCC(S1)OC(=O)CCCC(=O)O)C(=O)OC(C)C
InChI
InChI=1S/C17H24O8S2/c1-9(2)23-15(21)14(16(22)24-10(3)4)17-26-8-13(27-17)25-12(20)7-5-6-11(18)19/h9-10,13H,5-8H2,1-4H3,(H,18,19)
InChIKey
BCXQQECKURGCAV-UHFFFAOYSA-N
Compound name
5-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.09125 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.09853 197.6
[M+Na]+ 443.08047 197.5
[M-H]- 419.08397 197.3
[M+NH4]+ 438.12507 208.1
[M+K]+ 459.05441 196.5
[M+H-H2O]+ 403.08851 191.9
[M+HCOO]- 465.08945 200.2
[M+CH3COO]- 479.10510 218.3
[M+Na-2H]- 441.06592 187.7
[M]+ 420.09070 203.5
[M]- 420.09180 203.5
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.