PubChemLite - 1-nervonoyl-2-homo-g-linolenoyl-3-eicsoatetraenoyl-glycerol (C67H114O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C67H114O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,25-30,38,40-41,43,64H,4-7,9-10,12-16,19,22-24,31-37,39,42,44-63H2,1-3H3/b11-8-,20-17-,21-18-,28-25-,29-26-,30-27-,41-38-,43-40-/t64-/m1/s1

InChIKey

BREXEZYFZVILAA-LZOTUQJLSA-N

Compound name

[(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (Z)-tetracos-15-enoate

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]+	1015.8688	346.6
[M+Na]+	1037.8507	347.6
[M+NH4]+	1032.8953	348.5
[M+K]+	1053.8247	352.7
[M-H]-	1013.8542	330.1
[M+Na-2H]-	1035.8362	339.5
[M]+	1014.8610	343.8
[M]-	1014.8620	343.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1015.8688

346.6

[M+Na]+

1037.8507

347.6

[M+NH4]+

1032.8953

348.5

[M+K]+

1053.8247

352.7

[M-H]-

1013.8542

330.1

[M+Na-2H]-

1035.8362

339.5

[M]+

1014.8610

343.8

[M]-

1014.8620

343.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe