CID 116952

Einecs 275-043-3

Structural Information

Molecular Formula
C28H48O12S3Sn
SMILES
CCCC[Sn](SCCOC(=O)CCCC(=O)OC)(SCCOC(=O)CCCC(=O)OC)SCCOC(=O)CCCC(=O)OC
InChI
InChI=1S/3C8H14O4S.C4H9.Sn/c3*1-11-7(9)3-2-4-8(10)12-5-6-13;1-3-4-2;/h3*13H,2-6H2,1H3;1,3-4H2,2H3;/q;;;;+3/p-3
InChIKey
CAKFTADZGWLUAD-UHFFFAOYSA-K
Compound name
5-O-[2-[butyl-bis[2-(5-methoxy-5-oxopentanoyl)oxyethylsulfanyl]stannyl]sulfanylethyl] 1-O-methyl pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.133 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.14028 300.4
[M+Na]+ 815.12222 300.5
[M-H]- 791.12572 293.1
[M+NH4]+ 810.16682 313.6
[M+K]+ 831.09616 303.6
[M+H-H2O]+ 775.13026 301.2
[M+HCOO]- 837.13120 298.1
[M+CH3COO]- 851.14685 265.8
[M+Na-2H]- 813.10767 281.7
[M]+ 792.13245 305.3
[M]- 792.13355 305.3
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

No patent data available for this compound.