PubChemLite - 1-stearoyl-2-docosadienoyl-3-osbondoyl-glycerol (C65H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C65H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,32,34,40,43,49,52,62H,4-15,18,21-24,27,30-31,33,35-39,41-42,44-48,50-51,53-61H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,34-32-,43-40-,52-49-/t62-/m0/s1

InChIKey

JWNAAACLZMDEOY-JIYKCVRASA-N

Compound name

[(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

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]+	989.85318	342.2
[M+Na]+	1011.8351	343.0
[M+NH4]+	1006.8797	344.0
[M+K]+	1027.8091	347.8
[M-H]-	987.83862	325.5
[M+Na-2H]-	1009.8206	335.3
[M]+	988.84535	339.2
[M]-	988.84645	339.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

989.85318

342.2

[M+Na]+

1011.8351

343.0

[M+NH4]+

1006.8797

344.0

[M+K]+

1027.8091

347.8

[M-H]-

987.83862

325.5

[M+Na-2H]-

1009.8206

335.3

[M]+

988.84535

339.2

[M]-

988.84645

339.2

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

1-stearoyl-2-docosadienoyl-3-osbondoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe