PubChemLite - Oleopalmitostearin (C56H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OCC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(57)50-60-54(51-61-55(58)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)52-62-56(59)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,54H,4-24,26,28-52H2,1-3H3/b27-25-

InChIKey

JOHGUOMDFLEFNX-RFBIWTDZSA-N

Compound name

[3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate

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]+	875.80623	319.4
[M+Na]+	897.78817	322.8
[M-H]-	873.79167	301.9
[M+NH4]+	892.83277	326.5
[M+K]+	913.76211	332.1
[M+H-H2O]+	857.79621	319.7
[M+HCOO]-	919.79715	314.7
[M+CH3COO]-	933.81280	316.0
[M+Na-2H]-	895.77362	297.2
[M]+	874.79840	321.3
[M]-	874.79950	321.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.80623

319.4

[M+Na]+

897.78817

322.8

[M-H]-

873.79167

301.9

[M+NH4]+

892.83277

326.5

[M+K]+

913.76211

332.1

[M+H-H2O]+

857.79621

319.7

[M+HCOO]-

919.79715

314.7

[M+CH3COO]-

933.81280

316.0

[M+Na-2H]-

895.77362

297.2

[M]+

874.79840

321.3

[M]-

874.79950

321.3

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

Oleopalmitostearin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe