PubChemLite - 1-lignoceroyl-2-homo-g-linolenoyl-3-g-linolenoyl-glycerol (C65H114O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C65H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,29,36,38,41-42,45,62H,4-16,19,22-25,28,30-35,37,39-40,43-44,46-61H2,1-3H3/b20-17-,21-18-,29-26-,36-27-,41-38-,45-42-/t62-/m1/s1

InChIKey

ZJMLGZNXCDMBTG-UQGNIUOLSA-N

Compound name

[(2S)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] 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]+	991.86878	335.6
[M+Na]+	1013.8507	340.6
[M-H]-	989.85422	319.1
[M+NH4]+	1008.8953	344.2
[M+K]+	1029.8247	351.1
[M+H-H2O]+	973.85876	335.3
[M+HCOO]-	1035.8597	332.1
[M+CH3COO]-	1049.8754	332.3
[M+Na-2H]-	1011.8362	312.8
[M]+	990.86095	337.6
[M]-	990.86205	337.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

991.86878

335.6

[M+Na]+

1013.8507

340.6

[M-H]-

989.85422

319.1

[M+NH4]+

1008.8953

344.2

[M+K]+

1029.8247

351.1

[M+H-H2O]+

973.85876

335.3

[M+HCOO]-

1035.8597

332.1

[M+CH3COO]-

1049.8754

332.3

[M+Na-2H]-

1011.8362

312.8

[M]+

990.86095

337.6

[M]-

990.86205

337.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe