PubChemLite - 1-behenoyl-2-docosadienoyl-3-arachidonoyl-glycerol (C67H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C67H118O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,29-30,38,41,47,50,64H,4-16,19,22-25,28,31-37,39-40,42-46,48-49,51-63H2,1-3H3/b20-17-,21-18-,29-26-,30-27-,41-38-,50-47-/t64-/m1/s1

InChIKey

CCVJQTDYSZBIRF-JXMGTDGLSA-N

Compound name

[(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate

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]+	1019.9001	349.8
[M+Na]+	1041.8820	349.9
[M+NH4]+	1036.9266	351.6
[M+K]+	1057.8560	355.3
[M-H]-	1017.8855	331.7
[M+Na-2H]-	1039.8675	341.9
[M]+	1018.8923	346.4
[M]-	1018.8933	346.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1019.9001

349.8

[M+Na]+

1041.8820

349.9

[M+NH4]+

1036.9266

351.6

[M+K]+

1057.8560

355.3

[M-H]-

1017.8855

331.7

[M+Na-2H]-

1039.8675

341.9

[M]+

1018.8923

346.4

[M]-

1018.8933

346.4

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

1-behenoyl-2-docosadienoyl-3-arachidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe