Diisooctyl 4,4'-((dioctylstannylene)bis(oxy))bis(4-oxoisocrotonate) (C40H72O8Sn)

Structural Information

Molecular Formula

SMILES

CCCCCCCC[Sn](OC(=O)/C=C/C(=O)OCCCCCC(C)C)(OC(=O)/C=C/C(=O)OCCCCCC(C)C)CCCCCCCC

InChI

InChI=1S/2C12H20O4.2C8H17.Sn/c2*1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14;2*1-3-5-7-8-6-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-8H2,2H3;/q;;;;+2/p-2/b2*8-7+;;;

InChIKey

XITDVRBPGQGVFK-FTHVFMQUSA-L

Compound name

4-O-[[(E)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(6-methylheptyl) (E)-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]+	801.432176	289.6
[M+Na]+	823.414118	296.9
[M-H]-	799.417624	286.5
[M+NH4]+	818.458723	304.4
[M+K]+	839.388058	301.5
[M+H-H2O]+	783.422160	290.8
[M+HCOO]-	845.423101	288.0
[M+CH3COO]-	859.438751	283.0
[M+Na-2H]-	821.399566	273.4
[M]+	800.42435142	290.4
[M]-	800.42544858	290.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.432176

289.6

[M+Na]+

823.414118

296.9

[M-H]-

799.417624

286.5

[M+NH4]+

818.458723

304.4

[M+K]+

839.388058

301.5

[M+H-H2O]+

783.422160

290.8

[M+HCOO]-

845.423101

288.0

[M+CH3COO]-

859.438751

283.0

[M+Na-2H]-

821.399566

273.4

[M]+

800.42435142

290.4

[M]-

800.42544858

290.4

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

Diisooctyl 4,4'-((dioctylstannylene)bis(oxy))bis(4-oxoisocrotonate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe