PubChemLite - Glyceryl tri(acetyloxysterate) (C63H116O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCOC(=O)C)OC(=O)CCCCCCCCCCCCCCCCCOC(=O)C

InChI

InChI=1S/C63H116O12/c1-57(64)70-52-46-40-34-28-22-16-10-4-7-13-19-25-31-37-43-49-61(67)73-55-60(75-63(69)51-45-39-33-27-21-15-9-6-12-18-24-30-36-42-48-54-72-59(3)66)56-74-62(68)50-44-38-32-26-20-14-8-5-11-17-23-29-35-41-47-53-71-58(2)65/h60H,4-56H2,1-3H3

InChIKey

GKLLDHHZSUEWRE-UHFFFAOYSA-N

Compound name

2,3-bis(18-acetyloxyoctadecanoyloxy)propyl 18-acetyloxyoctadecanoate

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]+	1065.8540	358.7
[M+Na]+	1087.8359	360.7
[M-H]-	1063.8394	348.8
[M+NH4]+	1082.8805	375.8
[M+K]+	1103.8099	372.5
[M+H-H2O]+	1047.8440	361.1
[M+HCOO]-	1109.8449	345.3
[M+CH3COO]-	1123.8606	337.5
[M+Na-2H]-	1085.8214	334.4
[M]+	1064.8462	367.3
[M]-	1064.8472	367.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1065.8540

358.7

[M+Na]+

1087.8359

360.7

[M-H]-

1063.8394

348.8

[M+NH4]+

1082.8805

375.8

[M+K]+

1103.8099

372.5

[M+H-H2O]+

1047.8440

361.1

[M+HCOO]-

1109.8449

345.3

[M+CH3COO]-

1123.8606

337.5

[M+Na-2H]-

1085.8214

334.4

[M]+

1064.8462

367.3

[M]-

1064.8472

367.3

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

Glyceryl tri(acetyloxysterate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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