PubChemLite - Glycerol 1,2-dioctacosanoate (C59H116O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C59H116O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-58(61)63-56-57(55-60)64-59(62)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h57,60H,3-56H2,1-2H3

InChIKey

YFICNBBIYKTBLK-UHFFFAOYSA-N

Compound name

(3-hydroxy-2-octacosanoyloxypropyl) octacosanoate

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]+	905.88954	329.6
[M+Na]+	927.87148	330.3
[M-H]-	903.87498	306.9
[M+NH4]+	922.91608	331.4
[M+K]+	943.84542	341.3
[M+H-H2O]+	887.87952	327.5
[M+HCOO]-	949.88046	323.0
[M+CH3COO]-	963.89611	320.7
[M+Na-2H]-	925.85693	304.3
[M]+	904.88171	330.1
[M]-	904.88281	330.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.88954

329.6

[M+Na]+

927.87148

330.3

[M-H]-

903.87498

306.9

[M+NH4]+

922.91608

331.4

[M+K]+

943.84542

341.3

[M+H-H2O]+

887.87952

327.5

[M+HCOO]-

949.88046

323.0

[M+CH3COO]-

963.89611

320.7

[M+Na-2H]-

925.85693

304.3

[M]+

904.88171

330.1

[M]-

904.88281

330.1

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

Glycerol 1,2-dioctacosanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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