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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7,10,16,19-21,23-26,50H,4-6,8-9,11-15,17-18,22,27-49H2,1-3H3/b10-7-,19-16-,23-20-,24-21-,26-25-/t50-/m0/s1

InChIKey

AFTBPUXZTDLRSP-YUBPGDABSA-N

Compound name

[(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (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]+	825.69668	303.0
[M+Na]+	847.67862	309.3
[M-H]-	823.68212	290.0
[M+NH4]+	842.72322	311.3
[M+K]+	863.65256	315.4
[M+H-H2O]+	807.68666	303.7
[M+HCOO]-	869.68760	302.8
[M+CH3COO]-	883.70325	303.8
[M+Na-2H]-	845.66407	283.8
[M]+	824.68885	303.6
[M]-	824.68995	303.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.69668

303.0

[M+Na]+

847.67862

309.3

[M-H]-

823.68212

290.0

[M+NH4]+

842.72322

311.3

[M+K]+

863.65256

315.4

[M+H-H2O]+

807.68666

303.7

[M+HCOO]-

869.68760

302.8

[M+CH3COO]-

883.70325

303.8

[M+Na-2H]-

845.66407

283.8

[M]+

824.68885

303.6

[M]-

824.68995

303.6

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

1-palmitoleoyl-2-palmitoleoyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe