CID 6437699

68928-37-0

Structural Information

Molecular Formula
C64H114O6S3Sn
SMILES
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCS[Sn](SCCOC(=O)CCCCCCC/C=C/C/C=C/CCCCC)(SCCOC(=O)CCCCCCC/C=C/C/C=C/CCCCC)CCCC
InChI
InChI=1S/3C20H36O2S.C4H9.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;1-3-4-2;/h3*6-7,9-10,23H,2-5,8,11-19H2,1H3;1,3-4H2,2H3;/q;;;;+3/p-3/b3*7-6+,10-9+;;
InChIKey
VBQRXXAUSIBEAS-QUNLTARISA-K
Compound name
2-[butyl-bis[2-[(9E,12E)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9E,12E)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1194.6799 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1195.6872 369.5
[M+Na]+ 1217.6691 376.6
[M+NH4]+ 1212.7137 372.5
[M+K]+ 1233.6431 374.3
[M-H]- 1193.6726 351.5
[M+Na-2H]- 1215.6546 361.5
[M]+ 1194.6794 367.6
[M]- 1194.6804 367.6
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.