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]+ 943.141436 232.3
[M+Na]+ 965.123378 232.1
[M-H]- 941.126884 237.2
[M+NH4]+ 960.167983 234.6
[M+K]+ 981.097318 225.4
[M+H-H2O]+ 925.131420 217.4
[M+HCOO]- 987.132361 236.3
[M+CH3COO]- 1001.148011 239.9
[M+Na-2H]- 963.108826 261.4
[M]+ 942.13361142 254.4
[M]- 942.13470858 254.4
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.