PubChemLite - 1-palmitoyl-2-stearyl-3-behenoyl-glycerol (C59H116O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C59H116O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-35-38-41-44-47-50-53-59(61)64-56-57(55-63-58(60)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)62-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3/t57-/m0/s1

InChIKey

YALMUBMISFSNCI-SMWREMLRSA-N

Compound name

[(2S)-3-hexadecanoyloxy-2-octadecoxypropyl] docosanoate

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	331.3
[M+Na]+	927.87148	333.0
[M-H]-	903.87498	308.9
[M+NH4]+	922.91608	335.4
[M+K]+	943.84542	343.9
[M+H-H2O]+	887.87952	330.3
[M+HCOO]-	949.88046	326.3
[M+CH3COO]-	963.89611	322.9
[M+Na-2H]-	925.85693	306.6
[M]+	904.88171	333.0
[M]-	904.88281	333.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.88954

331.3

[M+Na]+

927.87148

333.0

[M-H]-

903.87498

308.9

[M+NH4]+

922.91608

335.4

[M+K]+

943.84542

343.9

[M+H-H2O]+

887.87952

330.3

[M+HCOO]-

949.88046

326.3

[M+CH3COO]-

963.89611

322.9

[M+Na-2H]-

925.85693

306.6

[M]+

904.88171

333.0

[M]-

904.88281

333.0

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

1-palmitoyl-2-stearyl-3-behenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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