PubChemLite - 1-a-linolenoyl-2-palmitoleoyl-3-a-linolenoyl-glycerol (C55H92O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C55H92O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-28,52H,4-6,9,12-15,18,22-23,29-51H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,27-25-,28-26-

InChIKey

YFKHHKBKCWJRNN-UNGMIAJPSA-N

Compound name

[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-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]+	849.69668	310.6
[M+Na]+	871.67862	312.3
[M+NH4]+	866.72322	312.7
[M+K]+	887.65256	315.3
[M-H]-	847.68212	297.1
[M+Na-2H]-	869.66407	306.8
[M]+	848.68885	308.3
[M]-	848.68995	308.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.69668

310.6

[M+Na]+

871.67862

312.3

[M+NH4]+

866.72322

312.7

[M+K]+

887.65256

315.3

[M-H]-

847.68212

297.1

[M+Na-2H]-

869.66407

306.8

[M]+

848.68885

308.3

[M]-

848.68995

308.3

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-palmitoleoyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe