CID 111794

Dtxsid3071856

Structural Information

Molecular Formula
C61H108O6S3Sn
SMILES
CCCCCC=CCC=CCCCCCCCC(=O)OCCS[Sn](C)(SCCOC(=O)CCCCCCCC=CCC=CCCCCC)SCCOC(=O)CCCCCCCC=CCC=CCCCCC
InChI
InChI=1S/3C20H36O2S.CH3.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;;/h3*6-7,9-10,23H,2-5,8,11-19H2,1H3;1H3;/q;;;;+3/p-3
InChIKey
UGRICMDEZILJEC-UHFFFAOYSA-K
Compound name
2-[methyl-bis(2-octadeca-9,12-dienoyloxyethylsulfanyl)stannyl]sulfanylethyl octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1152.633 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1153.6403 377.6
[M+Na]+ 1175.6222 376.0
[M-H]- 1151.6257 353.6
[M+NH4]+ 1170.6668 382.8
[M+K]+ 1191.5962 389.2
[M+H-H2O]+ 1135.6303 373.2
[M+HCOO]- 1197.6312 373.2
[M+CH3COO]- 1211.6469 331.0
[M+Na-2H]- 1173.6077 348.8
[M]+ 1152.6325 380.7
[M]- 1152.6335 380.7
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.