PubChemLite - 1-palmitoleoyl-2-g-linolenoyl-3-palmitoleoyl-glycerol (C53H92O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h16,19-21,23-26,32,35,50H,4-15,17-18,22,27-31,33-34,36-49H2,1-3H3/b19-16-,23-20-,24-21-,26-25-,35-32-

InChIKey

UWPKTHALFGRKNW-ZVIPWAHGSA-N

Compound name

1,3-bis[[(Z)-hexadec-9-enoyl]oxy]propan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-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]+	825.69668	308.0
[M+Na]+	847.67862	309.0
[M+NH4]+	842.72322	310.1
[M+K]+	863.65256	311.9
[M-H]-	823.68212	293.6
[M+Na-2H]-	845.66407	304.0
[M]+	824.68885	305.2
[M]-	824.68995	305.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.69668

308.0

[M+Na]+

847.67862

309.0

[M+NH4]+

842.72322

310.1

[M+K]+

863.65256

311.9

[M-H]-

823.68212

293.6

[M+Na-2H]-

845.66407

304.0

[M]+

824.68885

305.2

[M]-

824.68995

305.2

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

1-palmitoleoyl-2-g-linolenoyl-3-palmitoleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe