PubChemLite - Palmitodiolein (C55H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-

InChIKey

JFISYPWOVQNHLS-LBXGSASVSA-N

Compound name

[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (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]+	859.77492	320.1
[M+Na]+	881.75686	319.5
[M+NH4]+	876.80146	322.2
[M+K]+	897.73080	323.2
[M-H]-	857.76036	302.7
[M+Na-2H]-	879.74231	314.2
[M]+	858.76709	316.3
[M]-	858.76819	316.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

859.77492

320.1

[M+Na]+

881.75686

319.5

[M+NH4]+

876.80146

322.2

[M+K]+

897.73080

323.2

[M-H]-

857.76036

302.7

[M+Na-2H]-

879.74231

314.2

[M]+

858.76709

316.3

[M]-

858.76819

316.3

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

Palmitodiolein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe