84029-72-1 (C56H104O8Sn)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](OC(=O)/C=C\C(=O)OCCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC

InChI

InChI=1S/2C16H28O4.2C12H25.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;2*1-3-5-7-9-11-12-10-8-6-4-2;/h2*12-13H,2-11,14H2,1H3,(H,17,18);2*1,3-12H2,2H3;/q;;;;+2/p-2/b2*13-12-;;;

InChIKey

DETMVBCKVFEAAM-NUJFUEHTSA-L

Compound name

4-O-[[(Z)-4-dodecoxy-4-oxobut-2-enoyl]oxy-didodecylstannyl] 1-O-dodecyl (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]+	1025.682576	339.2
[M+Na]+	1047.664518	342.9
[M-H]-	1023.668024	327.1
[M+NH4]+	1042.709123	350.7
[M+K]+	1063.638458	353.0
[M+H-H2O]+	1007.672560	337.8
[M+HCOO]-	1069.673501	336.4
[M+CH3COO]-	1083.689151	322.3
[M+Na-2H]-	1045.649966	315.7
[M]+	1024.67475142	341.1
[M]-	1024.67584858	341.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1025.682576

339.2

[M+Na]+

1047.664518

342.9

[M-H]-

1023.668024

327.1

[M+NH4]+

1042.709123

350.7

[M+K]+

1063.638458

353.0

[M+H-H2O]+

1007.672560

337.8

[M+HCOO]-

1069.673501

336.4

[M+CH3COO]-

1083.689151

322.3

[M+Na-2H]-

1045.649966

315.7

[M]+

1024.67475142

341.1

[M]-

1024.67584858

341.1

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

84029-72-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe