PubChemLite - 1-arachidonyl-2-stearyl-3-eicosadienoyl-glycerol (C61H116O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C61H116O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-57-59(64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)58-66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,59H,4-15,17-18,20-24,26-27,29-58H2,1-3H3/b19-16-,28-25-/t59-/m1/s1

InChIKey

ZAQWCHTYSYNWSH-UWVPRLFQSA-N

Compound name

[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] 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]+	929.88954	332.3
[M+Na]+	951.87148	335.0
[M-H]-	927.87498	310.9
[M+NH4]+	946.91608	337.0
[M+K]+	967.84542	345.7
[M+H-H2O]+	911.87952	331.3
[M+HCOO]-	973.88046	328.4
[M+CH3COO]-	987.89611	325.8
[M+Na-2H]-	949.85693	308.0
[M]+	928.88171	333.9
[M]-	928.88281	333.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.88954

332.3

[M+Na]+

951.87148

335.0

[M-H]-

927.87498

310.9

[M+NH4]+

946.91608

337.0

[M+K]+

967.84542

345.7

[M+H-H2O]+

911.87952

331.3

[M+HCOO]-

973.88046

328.4

[M+CH3COO]-

987.89611

325.8

[M+Na-2H]-

949.85693

308.0

[M]+

928.88171

333.9

[M]-

928.88281

333.9

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

1-arachidonyl-2-stearyl-3-eicosadienoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe