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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C65H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-29,32,34,39,42,62H,4-6,8-9,11-15,18,21-24,27,30-31,33,35-38,40-41,43-61H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,34-32-,42-39-/t62-/m1/s1

InChIKey

VVGZWZUMRWSUQE-KYWFUSFRSA-N

Compound name

[(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropyl] (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-docosadienoyl-2-stearoyl-3-docosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe