PubChemLite - 1-pentadecanoyl-2-g-linolenoyl-3-stearoyl-glycerol (C54H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,33,36,51H,4-16,18-19,21-25,27,29-32,34-35,37-50H2,1-3H3/b20-17-,28-26-,36-33-/t51-/m0/s1

InChIKey

LBTCQHAIXPLSSD-KTSZMYSWSA-N

Compound name

[(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] octadecanoate

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]+	843.74358	309.8
[M+Na]+	865.72552	314.8
[M-H]-	841.72902	294.8
[M+NH4]+	860.77012	317.5
[M+K]+	881.69946	322.2
[M+H-H2O]+	825.73356	310.3
[M+HCOO]-	887.73450	307.6
[M+CH3COO]-	901.75015	308.4
[M+Na-2H]-	863.71097	289.3
[M]+	842.73575	311.0
[M]-	842.73685	311.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

843.74358

309.8

[M+Na]+

865.72552

314.8

[M-H]-

841.72902

294.8

[M+NH4]+

860.77012

317.5

[M+K]+

881.69946

322.2

[M+H-H2O]+

825.73356

310.3

[M+HCOO]-

887.73450

307.6

[M+CH3COO]-

901.75015

308.4

[M+Na-2H]-

863.71097

289.3

[M]+

842.73575

311.0

[M]-

842.73685

311.0

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

1-pentadecanoyl-2-g-linolenoyl-3-stearoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe