PubChemLite - Dimethyltinbis(2-linoleoyloxyethylmercaptide) (C42H76O4S2Sn)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCS[Sn](SCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(C)C

InChI

InChI=1S/2C20H36O2S.2CH3.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;;;/h2*6-7,9-10,23H,2-5,8,11-19H2,1H3;2*1H3;/q;;;;+2/p-2/b2*7-6-,10-9-;;;

InChIKey

UKIZQXMWVOWDOF-ZHEBOFABSA-L

Compound name

2-[dimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	829.42798	314.0
[M+Na]+	851.40992	316.4
[M-H]-	827.41342	294.3
[M+NH4]+	846.45452	316.7
[M+K]+	867.38386	322.4
[M+H-H2O]+	811.41796	310.6
[M+HCOO]-	873.41890	317.7
[M+CH3COO]-	887.43455	284.7
[M+Na-2H]-	849.39537	291.6
[M]+	828.42015	314.5
[M]-	828.42125	314.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.42798

314.0

[M+Na]+

851.40992

316.4

[M-H]-

827.41342

294.3

[M+NH4]+

846.45452

316.7

[M+K]+

867.38386

322.4

[M+H-H2O]+

811.41796

310.6

[M+HCOO]-

873.41890

317.7

[M+CH3COO]-

887.43455

284.7

[M+Na-2H]-

849.39537

291.6

[M]+

828.42015

314.5

[M]-

828.42125

314.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dimethyltinbis(2-linoleoyloxyethylmercaptide)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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