PubChemLite - 1-linoleoyl-2-osbondoyl-3-stearidonoyl-glycerol (C61H96O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H96O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h8,11,16-21,25-28,30-33,37-38,40-41,46,49,58H,4-7,9-10,12-15,22-24,29,34-36,39,42-45,47-48,50-57H2,1-3H3/b11-8-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,40-37-,41-38-,49-46-/t58-/m1/s1

InChIKey

MLBJZKVMDIHXDL-JHMIHWFYSA-N

Compound name

[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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.

1-linoleoyl-2-osbondoyl-3-stearidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe