PubChemLite - 1-stearoyl-2-lignoceroyl-3-g-linolenoyl-glycerol (C63H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2)59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h17,20,26,34,40,43,60H,4-16,18-19,21-25,27-33,35-39,41-42,44-59H2,1-3H3/b20-17-,34-26-,43-40-/t60-/m1/s1

InChIKey

KOGFJPQTJBKODN-LRSIYDEUSA-N

Compound name

[(2S)-1-octadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] tetracosanoate

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]+	969.88448	335.9
[M+Na]+	991.86642	339.5
[M-H]-	967.86992	317.6
[M+NH4]+	986.91102	343.6
[M+K]+	1007.8404	350.5
[M+H-H2O]+	951.87446	335.7
[M+HCOO]-	1013.8754	330.5
[M+CH3COO]-	1027.8911	330.3
[M+Na-2H]-	989.85187	312.3
[M]+	968.87665	338.2
[M]-	968.87775	338.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

969.88448

335.9

[M+Na]+

991.86642

339.5

[M-H]-

967.86992

317.6

[M+NH4]+

986.91102

343.6

[M+K]+

1007.8404

350.5

[M+H-H2O]+

951.87446

335.7

[M+HCOO]-

1013.8754

330.5

[M+CH3COO]-

1027.8911

330.3

[M+Na-2H]-

989.85187

312.3

[M]+

968.87665

338.2

[M]-

968.87775

338.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe