PubChemLite - 1-pentadecanoyl-2-a-linolenoyl-3-stearyl-glycerol (C54H100O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C54H100O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-50-52(51-58-53(55)47-44-41-38-35-32-24-21-18-15-12-9-6-3)59-54(56)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,52H,4-7,9-10,12-16,18-19,21-25,27,29-51H2,1-3H3/b11-8-,20-17-,28-26-/t52-/m1/s1

InChIKey

BWUZGPYYZXQIFD-XKCLUBGVSA-N

Compound name

[(2R)-1-octadecoxy-3-pentadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	829.76438	309.5
[M+Na]+	851.74632	313.9
[M-H]-	827.74982	291.4
[M+NH4]+	846.79092	314.5
[M+K]+	867.72026	321.3
[M+H-H2O]+	811.75436	309.2
[M+HCOO]-	873.75530	308.9
[M+CH3COO]-	887.77095	307.6
[M+Na-2H]-	849.73177	288.2
[M]+	828.75655	310.2
[M]-	828.75765	310.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.76438

309.5

[M+Na]+

851.74632

313.9

[M-H]-

827.74982

291.4

[M+NH4]+

846.79092

314.5

[M+K]+

867.72026

321.3

[M+H-H2O]+

811.75436

309.2

[M+HCOO]-

873.75530

308.9

[M+CH3COO]-

887.77095

307.6

[M+Na-2H]-

849.73177

288.2

[M]+

828.75655

310.2

[M]-

828.75765

310.2

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

1-pentadecanoyl-2-a-linolenoyl-3-stearyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe