CID 171991

67907-14-6

Structural Information

Molecular Formula
C55H78O12S3Sn
SMILES
CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCS[Sn](C)(SCCOC(=O)C2=CC=CC=C2C(=O)OCCCCCC(C)C)SCCOC(=O)C3=CC=CC=C3C(=O)OCCCCCC(C)C
InChI
InChI=1S/3C18H26O4S.CH3.Sn/c3*1-14(2)8-4-3-7-11-21-17(19)15-9-5-6-10-16(15)18(20)22-12-13-23;;/h3*5-6,9-10,14,23H,3-4,7-8,11-13H2,1-2H3;1H3;/q;;;;+3/p-3
InChIKey
PPDFSAKFYMCQET-UHFFFAOYSA-K
Compound name
2-O-[2-[methyl-bis[2-[2-(6-methylheptoxycarbonyl)benzoyl]oxyethylsulfanyl]stannyl]sulfanylethyl] 1-O-(6-methylheptyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1146.3678 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1147.3751 348.0
[M+Na]+ 1169.3570 352.5
[M-H]- 1145.3605 341.1
[M+NH4]+ 1164.4016 366.6
[M+K]+ 1185.3310 356.5
[M+H-H2O]+ 1129.3651 352.5
[M+HCOO]- 1191.3660 345.6
[M+CH3COO]- 1205.3817 325.4
[M+Na-2H]- 1167.3425 327.3
[M]+ 1146.3673 355.9
[M]- 1146.3683 355.9
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.