Einecs 281-733-5 (C48H88O8Sn)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)C=CC(=O)OCCCCCC(C)C)OC(=O)C=CC(=O)OCCCCCC(C)C

InChI

InChI=1S/2C12H20O4.2C12H25.Sn/c2*1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14;2*1-3-5-7-9-11-12-10-8-6-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-12H2,2H3;/q;;;;+2/p-2

InChIKey

AARHLQFEUGOVLL-UHFFFAOYSA-L

Compound name

4-O-[didodecyl-[4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(6-methylheptyl) but-2-enedioate

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]+	913.557376	314.4
[M+Na]+	935.539318	320.3
[M-H]-	911.542824	308.2
[M+NH4]+	930.583923	329.1
[M+K]+	951.513258	328.2
[M+H-H2O]+	895.547360	314.8
[M+HCOO]-	957.548301	309.6
[M+CH3COO]-	971.563951	303.6
[M+Na-2H]-	933.524766	295.1
[M]+	912.54955142	315.8
[M]-	912.55064858	315.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

913.557376

314.4

[M+Na]+

935.539318

320.3

[M-H]-

911.542824

308.2

[M+NH4]+

930.583923

329.1

[M+K]+

951.513258

328.2

[M+H-H2O]+

895.547360

314.8

[M+HCOO]-

957.548301

309.6

[M+CH3COO]-

971.563951

303.6

[M+Na-2H]-

933.524766

295.1

[M]+

912.54955142

315.8

[M]-

912.55064858

315.8

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

Einecs 281-733-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe