PubChemLite - 1-eicsoatetraenoyl-2-homo-g-linolenoyl-3-eicsoatetraenoyl-glycerol (C63H100O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-30,34-39,60H,4-6,9,12-15,22-24,31-33,40-59H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-

InChIKey

OAINQTZTNKJXAY-HWBABFIFSA-N

Compound name

1,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-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]+	953.75928	329.0
[M+Na]+	975.74122	331.8
[M+NH4]+	970.78582	331.1
[M+K]+	991.71516	335.6
[M-H]-	951.74472	316.1
[M+Na-2H]-	973.72667	324.4
[M]+	952.75145	327.4
[M]-	952.75255	327.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

953.75928

329.0

[M+Na]+

975.74122

331.8

[M+NH4]+

970.78582

331.1

[M+K]+

991.71516

335.6

[M-H]-

951.74472

316.1

[M+Na-2H]-

973.72667

324.4

[M]+

952.75145

327.4

[M]-

952.75255

327.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe