PubChemLite - 1-pentadecanoyl-2-meadoyl-3-stearidonoyl-glycerol (C56H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C56H94O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-27,29-30,32,34,37-38,41,53H,4-7,9-10,12-16,18-19,21-24,28,31,33,35-36,39-40,42-52H2,1-3H3/b11-8-,20-17-,27-25-,29-26-,32-30-,37-34-,41-38-/t53-/m0/s1

InChIKey

LODMFZVAGVIPLF-KCXJTFTBSA-N

Compound name

[(2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

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]+	863.71228	308.4
[M+Na]+	885.69422	315.5
[M-H]-	861.69772	296.0
[M+NH4]+	880.73882	317.4
[M+K]+	901.66816	321.9
[M+H-H2O]+	845.70226	309.0
[M+HCOO]-	907.70320	308.9
[M+CH3COO]-	921.71885	309.4
[M+Na-2H]-	883.67967	289.2
[M]+	862.70445	309.0
[M]-	862.70555	309.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

863.71228

308.4

[M+Na]+

885.69422

315.5

[M-H]-

861.69772

296.0

[M+NH4]+

880.73882

317.4

[M+K]+

901.66816

321.9

[M+H-H2O]+

845.70226

309.0

[M+HCOO]-

907.70320

308.9

[M+CH3COO]-

921.71885

309.4

[M+Na-2H]-

883.67967

289.2

[M]+

862.70445

309.0

[M]-

862.70555

309.0

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

1-pentadecanoyl-2-meadoyl-3-stearidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe