PubChemLite - 1-g-linolenoyl-2-lignoceroyl-3-eicsoatetraenoyl-glycerol (C65H112O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C65H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-27,29,36-37,40,42,45,62H,4-7,9-10,12-16,19,22-25,28,30-35,38-39,41,43-44,46-61H2,1-3H3/b11-8-,20-17-,21-18-,29-26-,36-27-,40-37-,45-42-/t62-/m0/s1

InChIKey

IKKHJBLEYFVTGS-HJDXWCDPSA-N

Compound name

[(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-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]+	989.85318	342.2
[M+Na]+	1011.8351	343.0
[M+NH4]+	1006.8797	344.0
[M+K]+	1027.8091	347.8
[M-H]-	987.83862	325.5
[M+Na-2H]-	1009.8206	335.3
[M]+	988.84535	339.2
[M]-	988.84645	339.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

989.85318

342.2

[M+Na]+

1011.8351

343.0

[M+NH4]+

1006.8797

344.0

[M+K]+

1027.8091

347.8

[M-H]-

987.83862

325.5

[M+Na-2H]-

1009.8206

335.3

[M]+

988.84535

339.2

[M]-

988.84645

339.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe