69239-37-8 (C42H76O8Sn)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](OC(=O)/C=C\C(=O)OCCCCCCCCC)(CCCCCCCC)CCCCCCCC

InChI

InChI=1S/2C13H22O4.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-11-17-13(16)10-9-12(14)15;2*1-3-5-7-8-6-4-2;/h2*9-10H,2-8,11H2,1H3,(H,14,15);2*1,3-8H2,2H3;/q;;;;+2/p-2/b2*10-9-;;;

InChIKey

MNJFGAMANIHORO-BGSQTJHASA-L

Compound name

4-O-[[(Z)-4-nonoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-nonyl (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]+	829.463516	297.3
[M+Na]+	851.445458	303.3
[M-H]-	827.448964	290.4
[M+NH4]+	846.490063	308.8
[M+K]+	867.419398	307.6
[M+H-H2O]+	811.453500	297.1
[M+HCOO]-	873.454441	299.7
[M+CH3COO]-	887.470091	287.1
[M+Na-2H]-	849.430906	278.9
[M]+	828.45569142	297.6
[M]-	828.45678858	297.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.463516

297.3

[M+Na]+

851.445458

303.3

[M-H]-

827.448964

290.4

[M+NH4]+

846.490063

308.8

[M+K]+

867.419398

307.6

[M+H-H2O]+

811.453500

297.1

[M+HCOO]-

873.454441

299.7

[M+CH3COO]-

887.470091

287.1

[M+Na-2H]-

849.430906

278.9

[M]+

828.45569142

297.6

[M]-

828.45678858

297.6

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

69239-37-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe