PubChemLite - 1-myristoleoyl-2-g-linolenoyl-3-vaccenoyl-glycerol (C53H92O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h15,17-20,22,25,27,32,35,50H,4-14,16,21,23-24,26,28-31,33-34,36-49H2,1-3H3/b18-15-,20-17-,22-19-,27-25-,35-32-/t50-/m0/s1

InChIKey

WDVCYDXKNUIDIB-ZCASPXOASA-N

Compound name

[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (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]+	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-myristoleoyl-2-g-linolenoyl-3-vaccenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe