PubChemLite - 1-arachidonyl-2-arachidonyl-3-meadoyl-glycerol (C63H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,34,37,43,46,60H,4-24,26-27,29-33,35-36,38-42,44-45,47-59H2,1-3H3/b28-25-,37-34-,46-43-/t60-/m1/s1

InChIKey

HQKSQUGAHISWQN-QVFOBYJHSA-N

Compound name

[(2S)-2-icosanoyloxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] icosanoate

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]+	969.88448	342.7
[M+Na]+	991.86642	341.9
[M+NH4]+	986.91102	344.6
[M+K]+	1007.8404	346.9
[M-H]-	967.86992	323.6
[M+Na-2H]-	989.85187	334.8
[M]+	968.87665	338.7
[M]-	968.87775	338.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

969.88448

342.7

[M+Na]+

991.86642

341.9

[M+NH4]+

986.91102

344.6

[M+K]+

1007.8404

346.9

[M-H]-

967.86992

323.6

[M+Na-2H]-

989.85187

334.8

[M]+

968.87665

338.7

[M]-

968.87775

338.7

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

1-arachidonyl-2-arachidonyl-3-meadoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe