PubChemLite - Pentaerythritol dioleate distearate (C77H144O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)(COC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C77H144O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-34,37-38H,5-32,35-36,39-72H2,1-4H3/b37-33+,38-34+

InChIKey

JWIGOZQHOZXYPI-YEQLPCBTSA-N

Compound name

[2-(octadecanoyloxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]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]+	1198.0935	374.1
[M+Na]+	1220.0754	374.4
[M-H]-	1196.0789	354.9
[M+NH4]+	1215.1200	385.2
[M+K]+	1236.0494	392.2
[M+H-H2O]+	1180.0835	371.7
[M+HCOO]-	1242.0844	364.9
[M+CH3COO]-	1256.1001	363.5
[M+Na-2H]-	1218.0609	346.3
[M]+	1197.0857	383.0
[M]-	1197.0867	383.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1198.0935

374.1

[M+Na]+

1220.0754

374.4

[M-H]-

1196.0789

354.9

[M+NH4]+

1215.1200

385.2

[M+K]+

1236.0494

392.2

[M+H-H2O]+

1180.0835

371.7

[M+HCOO]-

1242.0844

364.9

[M+CH3COO]-

1256.1001

363.5

[M+Na-2H]-

1218.0609

346.3

[M]+

1197.0857

383.0

[M]-

1197.0867

383.0

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

Pentaerythritol dioleate distearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe