PubChemLite - 1-adrenoyl-2-linoleoyl-3-docosapentaenoyl-glycerol (C66H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C66H106O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-40-43-46-49-52-55-58-64(67)70-61-63(72-66(69)60-57-54-51-48-45-42-37-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-21,24-26,28-30,33-37,40-41,43-44,63H,4-6,8-9,11-15,18,22-23,27,31-32,38-39,42,45-62H2,1-3H3/b10-7-,19-16-,20-17-,24-21-,28-25-,29-26-,35-33-,36-34-,37-30-,43-40-,44-41-

InChIKey

MYJWWYIUFIBLJK-OXGYLKBDSA-N

Compound name

[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	995.80623	330.3
[M+Na]+	1017.7882	338.2
[M-H]-	993.79167	317.6
[M+NH4]+	1012.8328	340.5
[M+K]+	1033.7621	346.7
[M+H-H2O]+	977.79621	330.2
[M+HCOO]-	1039.7972	330.6
[M+CH3COO]-	1053.8128	330.1
[M+Na-2H]-	1015.7736	309.6
[M]+	994.79840	331.4
[M]-	994.79950	331.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

995.80623

330.3

[M+Na]+

1017.7882

338.2

[M-H]-

993.79167

317.6

[M+NH4]+

1012.8328

340.5

[M+K]+

1033.7621

346.7

[M+H-H2O]+

977.79621

330.2

[M+HCOO]-

1039.7972

330.6

[M+CH3COO]-

1053.8128

330.1

[M+Na-2H]-

1015.7736

309.6

[M]+

994.79840

331.4

[M]-

994.79950

331.4

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

1-adrenoyl-2-linoleoyl-3-docosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe