PubChemLite - Peg-3 glyceryl triisostearate (C63H122O9)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCC(=O)OCCOCC(COCCOC(=O)CCCCCCCCCCCCCCC(C)C)OCCOC(=O)CCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C63H122O9/c1-57(2)43-37-31-25-19-13-7-10-16-22-28-34-40-46-61(64)70-51-49-67-55-60(69-53-54-72-63(66)48-42-36-30-24-18-12-9-15-21-27-33-39-45-59(5)6)56-68-50-52-71-62(65)47-41-35-29-23-17-11-8-14-20-26-32-38-44-58(3)4/h57-60H,7-56H2,1-6H3

InChIKey

DJXPNUIRGNRCPQ-UHFFFAOYSA-N

Compound name

2-[2,3-bis[2-(16-methylheptadecanoyloxy)ethoxy]propoxy]ethyl 16-methylheptadecanoate

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]+	1023.9162	351.2
[M+Na]+	1045.8981	353.0
[M-H]-	1021.9016	337.0
[M+NH4]+	1040.9427	365.3
[M+K]+	1061.8721	366.6
[M+H-H2O]+	1005.9062	353.1
[M+HCOO]-	1067.9071	335.8
[M+CH3COO]-	1081.9228	337.1
[M+Na-2H]-	1043.8836	326.9
[M]+	1022.9084	357.6
[M]-	1022.9094	357.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1023.9162

351.2

[M+Na]+

1045.8981

353.0

[M-H]-

1021.9016

337.0

[M+NH4]+

1040.9427

365.3

[M+K]+

1061.8721

366.6

[M+H-H2O]+

1005.9062

353.1

[M+HCOO]-

1067.9071

335.8

[M+CH3COO]-

1081.9228

337.1

[M+Na-2H]-

1043.8836

326.9

[M]+

1022.9084

357.6

[M]-

1022.9094

357.6

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

Peg-3 glyceryl triisostearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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