Einecs 306-050-2 (C44H76O4Sn)

Structural Information

Molecular Formula

SMILES

CCCC[Sn](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CCCC

InChI

InChI=1S/2C18H30O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-4-2;/h2*3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*4-3-,7-6-,10-9-;;;

InChIKey

HYKKXQXORJKATQ-VMTDMSJFSA-L

Compound name

[dibutyl-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxystannyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	789.483836	291.6
[M+Na]+	811.465778	299.4
[M-H]-	787.469284	279.8
[M+NH4]+	806.510383	297.3
[M+K]+	827.439718	303.0
[M+H-H2O]+	771.473820	289.3
[M+HCOO]-	833.474761	299.7
[M+CH3COO]-	847.490411	282.7
[M+Na-2H]-	809.451226	273.4
[M]+	788.47601142	289.6
[M]-	788.47710858	289.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.483836

291.6

[M+Na]+

811.465778

299.4

[M-H]-

787.469284

279.8

[M+NH4]+

806.510383

297.3

[M+K]+

827.439718

303.0

[M+H-H2O]+

771.473820

289.3

[M+HCOO]-

833.474761

299.7

[M+CH3COO]-

847.490411

282.7

[M+Na-2H]-

809.451226

273.4

[M]+

788.47601142

289.6

[M]-

788.47710858

289.6

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

Einecs 306-050-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe