PubChemLite - 1-homo-g-linolenoyl-2-docosadienoyl-3-eicsoatetraenoyl-glycerol (C65H108O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C65H108O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h8,11,16-21,25-30,36-37,39-40,62H,4-7,9-10,12-15,22-24,31-35,38,41-61H2,1-3H3/b11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,40-37-/t62-/m1/s1

InChIKey

BXDUNBSOFJPVJD-CKQWKLEGSA-N

Compound name

[(2S)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

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]+	985.82188	338.8
[M+Na]+	1007.8038	340.5
[M+NH4]+	1002.8484	340.7
[M+K]+	1023.7778	345.0
[M-H]-	983.80732	323.7
[M+Na-2H]-	1005.7893	332.8
[M]+	984.81405	336.4
[M]-	984.81515	336.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

985.82188

338.8

[M+Na]+

1007.8038

340.5

[M+NH4]+

1002.8484

340.7

[M+K]+

1023.7778

345.0

[M-H]-

983.80732

323.7

[M+Na-2H]-

1005.7893

332.8

[M]+

984.81405

336.4

[M]-

984.81515

336.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe