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 385.5
[M+Na]+ 1217.6691 383.5
[M-H]- 1193.6726 360.6
[M+NH4]+ 1212.7137 390.7
[M+K]+ 1233.6431 397.8
[M+H-H2O]+ 1177.6772 380.9
[M+HCOO]- 1239.6781 380.2
[M+CH3COO]- 1253.6938 337.5
[M+Na-2H]- 1215.6546 355.8
[M]+ 1194.6794 389.1
[M]- 1194.6804 389.1
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.