CID 116944

Einecs 275-037-0

Structural Information

Molecular Formula
C25H42O12S3Sn
SMILES
COC(=O)CCCC(=O)OCCS[Sn](C)(SCCOC(=O)CCCC(=O)OC)SCCOC(=O)CCCC(=O)OC
InChI
InChI=1S/3C8H14O4S.CH3.Sn/c3*1-11-7(9)3-2-4-8(10)12-5-6-13;;/h3*13H,2-6H2,1H3;1H3;/q;;;;+3/p-3
InChIKey
MOSLCVNRJNZRRJ-UHFFFAOYSA-K
Compound name
5-O-[2-[bis[2-(5-methoxy-5-oxopentanoyl)oxyethylsulfanyl]-methylstannyl]sulfanylethyl] 1-O-methyl pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.08606 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.09334 290.0
[M+Na]+ 773.07528 290.6
[M-H]- 749.07878 283.7
[M+NH4]+ 768.11988 303.2
[M+K]+ 789.04922 292.5
[M+H-H2O]+ 733.08332 291.1
[M+HCOO]- 795.08426 288.8
[M+CH3COO]- 809.09991 258.3
[M+Na-2H]- 771.06073 272.6
[M]+ 750.08551 294.8
[M]- 750.08661 294.8
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.