PubChemLite - 1-meadoyl-2-arachidonoyl-3-erucoyl-glycerol (C65H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/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/h18,21,25-30,36,38-39,41,45,47-48,50,62H,4-17,19-20,22-24,31-35,37,40,42-44,46,49,51-61H2,1-3H3/b21-18-,28-25-,29-26-,30-27-,39-36-,41-38-,48-45-,50-47-/t62-/m0/s1

InChIKey

PLFSJFVKZOVKIJ-UQKJHKRBSA-N

Compound name

[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (Z)-docos-13-enoate

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-meadoyl-2-arachidonoyl-3-erucoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe