PubChemLite - 1-arachidonoyl-2-erucoyl-3-eicosapentaenoyl-glycerol (C65H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C65H106O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h8,11,17-18,20-21,25-30,36-37,39-40,45-46,48-49,62H,4-7,9-10,12-16,19,22-24,31-35,38,41-44,47,50-61H2,1-3H3/b11-8-,20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,40-37-,48-45-,49-46-/t62-/m1/s1

InChIKey

MOJRQRLDKJEOOX-CTAKJUKHSA-N

Compound name

[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (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]+	983.80623	329.1
[M+Na]+	1005.7882	336.5
[M-H]-	981.79167	315.9
[M+NH4]+	1000.8328	338.9
[M+K]+	1021.7621	345.0
[M+H-H2O]+	965.79621	329.0
[M+HCOO]-	1027.7972	328.9
[M+CH3COO]-	1041.8128	328.6
[M+Na-2H]-	1003.7736	308.2
[M]+	982.79840	330.2
[M]-	982.79950	330.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

983.80623

329.1

[M+Na]+

1005.7882

336.5

[M-H]-

981.79167

315.9

[M+NH4]+

1000.8328

338.9

[M+K]+

1021.7621

345.0

[M+H-H2O]+

965.79621

329.0

[M+HCOO]-

1027.7972

328.9

[M+CH3COO]-

1041.8128

328.6

[M+Na-2H]-

1003.7736

308.2

[M]+

982.79840

330.2

[M]-

982.79950

330.2

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

1-arachidonoyl-2-erucoyl-3-eicosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe