PubChemLite - 1-behenoyl-2-arachidonoyl-3-lignoceroyl-glycerol (C69H126O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-39-41-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-42-37-30-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,42,45,51,54,66H,4-17,19-20,22-26,28-29,31-41,43-44,46-50,52-53,55-65H2,1-3H3/b21-18-,30-27-,45-42-,54-51-

InChIKey

QURAWWLAHKCOKF-BBTCTWCCSA-N

Compound name

[3-docosanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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]+	1051.9627	358.6
[M+Na]+	1073.9446	357.7
[M+NH4]+	1068.9892	360.4
[M+K]+	1089.9186	363.8
[M-H]-	1049.9481	338.5
[M+Na-2H]-	1071.9301	349.4
[M]+	1050.9549	354.5
[M]-	1050.9559	354.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1051.9627

358.6

[M+Na]+

1073.9446

357.7

[M+NH4]+

1068.9892

360.4

[M+K]+

1089.9186

363.8

[M-H]-

1049.9481

338.5

[M+Na-2H]-

1071.9301

349.4

[M]+

1050.9549

354.5

[M]-

1050.9559

354.5

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

1-behenoyl-2-arachidonoyl-3-lignoceroyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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