PubChemLite - Tracylglycerol(18:3n3/18:2n6/22:6n3) (C61H96O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H96O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,30-33,36,39,45,48,58H,4-6,9,12-15,22-24,29,34-35,37-38,40-44,46-47,49-57H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,39-36-,48-45-/t58-/m0/s1

InChIKey

ACBQPKXRQKGWDK-AXYZTWSQSA-N

Compound name

[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	925.72798	316.8
[M+Na]+	947.70992	325.5
[M-H]-	923.71342	305.9
[M+NH4]+	942.75452	327.0
[M+K]+	963.68386	331.9
[M+H-H2O]+	907.71796	317.1
[M+HCOO]-	969.71890	318.8
[M+CH3COO]-	983.73455	317.8
[M+Na-2H]-	945.69537	297.7
[M]+	924.72015	317.1
[M]-	924.72125	317.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

925.72798

316.8

[M+Na]+

947.70992

325.5

[M-H]-

923.71342

305.9

[M+NH4]+

942.75452

327.0

[M+K]+

963.68386

331.9

[M+H-H2O]+

907.71796

317.1

[M+HCOO]-

969.71890

318.8

[M+CH3COO]-

983.73455

317.8

[M+Na-2H]-

945.69537

297.7

[M]+

924.72015

317.1

[M]-

924.72125

317.1

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

Tracylglycerol(18:3n3/18:2n6/22:6n3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe