CID 6437748

Einecs 274-185-3

Structural Information

Molecular Formula
C67H124O8S3Sn
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)OCCS[Sn](SCCOC(=O)CCCCCCC/C=C/CCCCCCCC)(SCCOC(=O)CCCCCCC/C=C/CCCCCCCC)CCC(=O)OCCCC
InChI
InChI=1S/3C20H38O2S.C7H13O2.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;1-3-5-6-9-7(8)4-2;/h3*9-10,23H,2-8,11-19H2,1H3;2-6H2,1H3;/q;;;;+3/p-3/b3*10-9+;;
InChIKey
LVKGKOPJDGCYKN-NVVRXOICSA-K
Compound name
2-[(3-butoxy-3-oxopropyl)-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1272.748 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1273.7553 401.5
[M+Na]+ 1295.7372 397.6
[M-H]- 1271.7407 376.9
[M+NH4]+ 1290.7818 409.3
[M+K]+ 1311.7112 414.0
[M+H-H2O]+ 1255.7453 397.6
[M+HCOO]- 1317.7462 391.3
[M+CH3COO]- 1331.7619 347.3
[M+Na-2H]- 1293.7227 370.1
[M]+ 1272.7475 407.8
[M]- 1272.7485 407.8
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.