PubChemLite - Schembl29575857 (C52H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h20,23,25-26,49H,4-19,21-22,24,27-48H2,1-3H3/b23-20-,26-25-/t49-/m0/s1

InChIKey

LPVYEZCNQWNPJQ-OPRAGXQSSA-N

Compound name

[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate

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]+	817.72798	305.7
[M+Na]+	839.70992	310.4
[M-H]-	815.71342	290.7
[M+NH4]+	834.75452	313.2
[M+K]+	855.68386	317.5
[M+H-H2O]+	799.71796	306.4
[M+HCOO]-	861.71890	303.4
[M+CH3COO]-	875.73455	304.4
[M+Na-2H]-	837.69537	285.5
[M]+	816.72015	306.9
[M]-	816.72125	306.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

817.72798

305.7

[M+Na]+

839.70992

310.4

[M-H]-

815.71342

290.7

[M+NH4]+

834.75452

313.2

[M+K]+

855.68386

317.5

[M+H-H2O]+

799.71796

306.4

[M+HCOO]-

861.71890

303.4

[M+CH3COO]-

875.73455

304.4

[M+Na-2H]-

837.69537

285.5

[M]+

816.72015

306.9

[M]-

816.72125

306.9

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

Schembl29575857

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe