PubChemLite - 1-eicosenoyl-2-eicosadienoyl-3-docosapentaenoyl-glycerol (C65H110O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C65H110O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25-30,32,35,40,43,62H,4-6,8-9,11-15,17,20,22-24,31,33-34,36-39,41-42,44-61H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,29-26-,30-27-,35-32-,43-40-/t62-/m0/s1

InChIKey

BCROYZJRPARBGU-NUWSHHINSA-N

Compound name

[(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-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]+	987.83754	340.5
[M+Na]+	1009.8195	341.7
[M+NH4]+	1004.8641	342.4
[M+K]+	1025.7934	346.4
[M-H]-	985.82298	324.6
[M+Na-2H]-	1007.8049	334.0
[M]+	986.82971	337.8
[M]-	986.83081	337.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

987.83754

340.5

[M+Na]+

1009.8195

341.7

[M+NH4]+

1004.8641

342.4

[M+K]+

1025.7934

346.4

[M-H]-

985.82298

324.6

[M+Na-2H]-

1007.8049

334.0

[M]+

986.82971

337.8

[M]-

986.83081

337.8

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

1-eicosenoyl-2-eicosadienoyl-3-docosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe