PubChemLite - 1-vaccenoyl-2-a-linolenoyl-3-a-linolenoyl-glycerol (C57H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-21,23,25,27-28,30,54H,4-6,8,11,13-15,17,22,24,26,29,31-53H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,23-20-,28-25-,30-27-/t54-/m1/s1

InChIKey

CAFAYTLAHGBZMN-FPJLSZPESA-N

Compound name

[(2S)-2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propyl] (Z)-octadec-11-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]+	877.72798	317.1
[M+Na]+	899.70992	318.6
[M+NH4]+	894.75452	319.1
[M+K]+	915.68386	322.0
[M-H]-	875.71342	303.0
[M+Na-2H]-	897.69537	312.7
[M]+	876.72015	314.6
[M]-	876.72125	314.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

877.72798

317.1

[M+Na]+

899.70992

318.6

[M+NH4]+

894.75452

319.1

[M+K]+

915.68386

322.0

[M-H]-

875.71342

303.0

[M+Na-2H]-

897.69537

312.7

[M]+

876.72015

314.6

[M]-

876.72125

314.6

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

1-vaccenoyl-2-a-linolenoyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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