PubChemLite - 1-a-linolenoyl-2-docosahexaenoyl-3-a-linolenoyl-glycerol (C61H94O6)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h7-12,16-21,25-28,30-33,37,40,46,49,58H,4-6,13-15,22-24,29,34-36,38-39,41-45,47-48,50-57H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,40-37-,49-46-

InChIKey

VFKCLMQLLNVLQL-LILIWGRMSA-N

Compound name

1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	923.71228	320.8
[M+Na]+	945.69422	324.1
[M+NH4]+	940.73882	322.9
[M+K]+	961.66816	327.5
[M-H]-	921.69772	309.3
[M+Na-2H]-	943.67967	317.2
[M]+	922.70445	319.5
[M]-	922.70555	319.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

923.71228

320.8

[M+Na]+

945.69422

324.1

[M+NH4]+

940.73882

322.9

[M+K]+

961.66816

327.5

[M-H]-

921.69772

309.3

[M+Na-2H]-

943.67967

317.2

[M]+

922.70445

319.5

[M]-

922.70555

319.5

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

1-a-linolenoyl-2-docosahexaenoyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe