PubChemLite - Pentaerythrityl tetrastearate (C77H148O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C77H148O8/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/h5-72H2,1-4H3

InChIKey

OCKWAZCWKSMKNC-UHFFFAOYSA-N

Compound name

[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)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]+	1202.1247	378.5
[M+Na]+	1224.1066	377.5
[M-H]-	1200.1101	357.6
[M+NH4]+	1219.1512	389.0
[M+K]+	1240.0806	396.3
[M+H-H2O]+	1184.1147	376.0
[M+HCOO]-	1246.1156	367.6
[M+CH3COO]-	1260.1313	364.8
[M+Na-2H]-	1222.0921	349.6
[M]+	1201.1169	387.8
[M]-	1201.1179	387.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1202.1247

378.5

[M+Na]+

1224.1066

377.5

[M-H]-

1200.1101

357.6

[M+NH4]+

1219.1512

389.0

[M+K]+

1240.0806

396.3

[M+H-H2O]+

1184.1147

376.0

[M+HCOO]-

1246.1156

367.6

[M+CH3COO]-

1260.1313

364.8

[M+Na-2H]-

1222.0921

349.6

[M]+

1201.1169

387.8

[M]-

1201.1179

387.8

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

Pentaerythrityl tetrastearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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