33466-31-8 (C40H72O8Sn)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/2C16H28O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;2*1-3-4-2;/h2*12-13H,2-11,14H2,1H3,(H,17,18);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*13-12-;;;

InChIKey

IPEIQLRNAOQYPJ-NUJFUEHTSA-L

Compound name

4-O-[dibutyl-[(Z)-4-dodecoxy-4-oxobut-2-enoyl]oxystannyl] 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]+	801.432176	291.0
[M+Na]+	823.414118	297.2
[M-H]-	799.417624	284.7
[M+NH4]+	818.458723	302.5
[M+K]+	839.388058	300.8
[M+H-H2O]+	783.422160	291.0
[M+HCOO]-	845.423101	294.1
[M+CH3COO]-	859.438751	281.8
[M+Na-2H]-	821.399566	273.3
[M]+	800.42435142	291.1
[M]-	800.42544858	291.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.432176

291.0

[M+Na]+

823.414118

297.2

[M-H]-

799.417624

284.7

[M+NH4]+

818.458723

302.5

[M+K]+

839.388058

300.8

[M+H-H2O]+

783.422160

291.0

[M+HCOO]-

845.423101

294.1

[M+CH3COO]-

859.438751

281.8

[M+Na-2H]-

821.399566

273.3

[M]+

800.42435142

291.1

[M]-

800.42544858

291.1

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

33466-31-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe