83898-58-2 (C44H80O8Sn)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](OC(=O)/C=C\C(=O)OCCCCCCCCCC)(CCCCCCCC)CCCCCCCC

InChI

InChI=1S/2C14H24O4.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-12-18-14(17)11-10-13(15)16;2*1-3-5-7-8-6-4-2;/h2*10-11H,2-9,12H2,1H3,(H,15,16);2*1,3-8H2,2H3;/q;;;;+2/p-2/b2*11-10-;;;

InChIKey

FVAWYWJWCPURJR-YFQJWWFYSA-L

Compound name

4-O-[[(Z)-4-decoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-decyl (Z)-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]+	857.494826	303.6
[M+Na]+	879.476768	309.2
[M-H]-	855.480274	295.9
[M+NH4]+	874.521373	315.1
[M+K]+	895.450708	314.4
[M+H-H2O]+	839.484810	303.2
[M+HCOO]-	901.485751	305.2
[M+CH3COO]-	915.501401	292.3
[M+Na-2H]-	877.462216	284.4
[M]+	856.48700142	304.0
[M]-	856.48809858	304.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

857.494826

303.6

[M+Na]+

879.476768

309.2

[M-H]-

855.480274

295.9

[M+NH4]+

874.521373

315.1

[M+K]+

895.450708

314.4

[M+H-H2O]+

839.484810

303.2

[M+HCOO]-

901.485751

305.2

[M+CH3COO]-

915.501401

292.3

[M+Na-2H]-

877.462216

284.4

[M]+

856.48700142

304.0

[M]-

856.48809858

304.0

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

83898-58-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe