CID 111449

Einecs 273-012-9

Structural Information

Molecular Formula
C28H54O21S3Sn
SMILES
C[Sn](SCCC(=O)OCC(C(C(C(CO)O)O)O)O)(SCCC(=O)OCC(C(C(C(CO)O)O)O)O)SCCC(=O)OCC(C(C(C(CO)O)O)O)O
InChI
InChI=1S/3C9H18O7S.CH3.Sn/c3*10-3-5(11)8(14)9(15)6(12)4-16-7(13)1-2-17;;/h3*5-6,8-12,14-15,17H,1-4H2;1H3;/q;;;;+3/p-3
InChIKey
UIYUOLBRTYACQH-UHFFFAOYSA-K
Compound name
2,3,4,5,6-pentahydroxyhexyl 3-[methyl-bis[[3-oxo-3-(2,3,4,5,6-pentahydroxyhexoxy)propyl]sulfanyl]stannyl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

942.13416 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.14144 259.9
[M+Na]+ 965.12338 267.0
[M+NH4]+ 960.16798 264.8
[M+K]+ 981.09732 261.9
[M-H]- 941.12688 258.3
[M+Na-2H]- 963.10883 287.3
[M]+ 942.13361 263.2
[M]- 942.13471 263.2
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.