PubChemLite - 10039-33-5 (C40H72O8Sn)

Structural Information

Molecular Formula

SMILES

CCCCCCCC[Sn](OC(=O)/C=C/C(=O)OCC(CCCC)CC)(OC(=O)/C=C/C(=O)OCC(CCCC)CC)CCCCCCCC

InChI

InChI=1S/2C12H20O4.2C8H17.Sn/c2*1-3-5-6-10(4-2)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

LUHRVCWDUSUHMP-FTHVFMQUSA-L

Compound name

4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (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]+	801.43218	289.6
[M+Na]+	823.41412	296.9
[M-H]-	799.41762	286.5
[M+NH4]+	818.45872	304.4
[M+K]+	839.38806	301.5
[M+H-H2O]+	783.42216	290.8
[M+HCOO]-	845.42310	288.0
[M+CH3COO]-	859.43875	283.0
[M+Na-2H]-	821.39957	273.4
[M]+	800.42435	290.4
[M]-	800.42545	290.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.43218

289.6

[M+Na]+

823.41412

296.9

[M-H]-

799.41762

286.5

[M+NH4]+

818.45872

304.4

[M+K]+

839.38806

301.5

[M+H-H2O]+

783.42216

290.8

[M+HCOO]-

845.42310

288.0

[M+CH3COO]-

859.43875

283.0

[M+Na-2H]-

821.39957

273.4

[M]+

800.42435

290.4

[M]-

800.42545

290.4

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

10039-33-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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