PubChemLite - 68443-43-6 (C46H66O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)(COC(=O)C2=CC=CC=C2C(=O)OCCCCCCCCCC)COC(=O)C(=C)C

InChI

InChI=1S/C46H66O10/c1-6-9-11-13-15-17-19-25-31-52-42(48)37-27-21-23-29-39(37)44(50)55-34-46(8-3,33-54-41(47)36(4)5)35-56-45(51)40-30-24-22-28-38(40)43(49)53-32-26-20-18-16-14-12-10-7-2/h21-24,27-30H,4,6-20,25-26,31-35H2,1-3,5H3

InChIKey

XLWCDUFQDYZSAZ-UHFFFAOYSA-N

Compound name

2-O-[2-[(2-decoxycarbonylbenzoyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 1-O-decyl benzene-1,2-dicarboxylate

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]+	779.47288	257.5
[M+Na]+	801.45482	267.5
[M-H]-	777.45832	257.3
[M+NH4]+	796.49942	274.3
[M+K]+	817.42876	266.5
[M+H-H2O]+	761.46286	262.5
[M+HCOO]-	823.46380	266.2
[M+CH3COO]-	837.47945	292.4
[M+Na-2H]-	799.44027	245.5
[M]+	778.46505	262.6
[M]-	778.46615	262.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.47288

257.5

[M+Na]+

801.45482

267.5

[M-H]-

777.45832

257.3

[M+NH4]+

796.49942

274.3

[M+K]+

817.42876

266.5

[M+H-H2O]+

761.46286

262.5

[M+HCOO]-

823.46380

266.2

[M+CH3COO]-

837.47945

292.4

[M+Na-2H]-

799.44027

245.5

[M]+

778.46505

262.6

[M]-

778.46615

262.6

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

68443-43-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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