PubChemLite - 1-stearidonoyl-2-stearyl-3-stearidonoyl-glycerol (C57H96O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C57H96O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-55(53-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,26-27,29-30,35-36,38-39,55H,4-7,10,13-16,19,22-25,28,31-34,37,40-54H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,38-35-,39-36-

InChIKey

VAAPOSHGPXKZJN-WZCTXMBRSA-N

Compound name

[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-octadecoxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

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]+	861.73305	308.9
[M+Na]+	883.71499	315.8
[M-H]-	859.71849	293.9
[M+NH4]+	878.75959	315.4
[M+K]+	899.68893	322.1
[M+H-H2O]+	843.72303	308.5
[M+HCOO]-	905.72397	311.4
[M+CH3COO]-	919.73962	310.1
[M+Na-2H]-	881.70044	289.0
[M]+	860.72522	308.8
[M]-	860.72632	308.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

861.73305

308.9

[M+Na]+

883.71499

315.8

[M-H]-

859.71849

293.9

[M+NH4]+

878.75959

315.4

[M+K]+

899.68893

322.1

[M+H-H2O]+

843.72303

308.5

[M+HCOO]-

905.72397

311.4

[M+CH3COO]-

919.73962

310.1

[M+Na-2H]-

881.70044

289.0

[M]+

860.72522

308.8

[M]-

860.72632

308.8

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

1-stearidonoyl-2-stearyl-3-stearidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe