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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-29-32-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-31-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,32,34,51H,4-15,17-18,20-24,26,28-31,33,35-50H2,1-3H3/b19-16-,27-25-,34-32-/t51-/m1/s1

InChIKey

SAZSVOQHSUNCSC-JADYITACSA-N

Compound name

[(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-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	315.0
[M+Na]+	865.72552	315.1
[M+NH4]+	860.77012	317.2
[M+K]+	881.69946	318.4
[M-H]-	841.72902	298.8
[M+Na-2H]-	863.71097	309.9
[M]+	842.73575	311.7
[M]-	842.73685	311.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

843.74358

315.0

[M+Na]+

865.72552

315.1

[M+NH4]+

860.77012

317.2

[M+K]+

881.69946

318.4

[M-H]-

841.72902

298.8

[M+Na-2H]-

863.71097

309.9

[M]+

842.73575

311.7

[M]-

842.73685

311.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe