Einecs 288-888-8 (C52H96O4Sn)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/2C18H32O2.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-5-7-8-6-4-2;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);2*1,3-8H2,2H3;/q;;;;+2/p-2/b2*7-6-,10-9-;;;

InChIKey

QFSFEKWSLIFQKC-ZHEBOFABSA-L

Compound name

[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (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]+	905.640336	319.3
[M+Na]+	927.622278	324.5
[M-H]-	903.625784	302.8
[M+NH4]+	922.666883	324.2
[M+K]+	943.596218	332.3
[M+H-H2O]+	887.630320	316.2
[M+HCOO]-	949.631261	322.8
[M+CH3COO]-	963.646911	306.3
[M+Na-2H]-	925.607726	297.1
[M]+	904.63251142	317.9
[M]-	904.63360858	317.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.640336

319.3

[M+Na]+

927.622278

324.5

[M-H]-

903.625784

302.8

[M+NH4]+

922.666883

324.2

[M+K]+

943.596218

332.3

[M+H-H2O]+

887.630320

316.2

[M+HCOO]-

949.631261

322.8

[M+CH3COO]-

963.646911

306.3

[M+Na-2H]-

925.607726

297.1

[M]+

904.63251142

317.9

[M]-

904.63360858

317.9

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

Einecs 288-888-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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