PubChemLite - 1-oleoyl-2-o-arachidonyl-sn-glycerol (C41H72O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C41H72O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44-40(38-42)39-45-41(43)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,40,42H,3-10,12,14-16,20,24-26,28,30-39H2,1-2H3/b13-11-,19-17-,22-18-,23-21-,29-27-/t40-/m0/s1

InChIKey

QESYQJQDGVGRIA-QUJQOUSVSA-N

Compound name

[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] (Z)-octadec-9-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]+	629.55038	262.6
[M+Na]+	651.53232	268.6
[M-H]-	627.53582	247.6
[M+NH4]+	646.57692	263.3
[M+K]+	667.50626	270.0
[M+H-H2O]+	611.54036	261.6
[M+HCOO]-	673.54130	268.2
[M+CH3COO]-	687.55695	267.7
[M+Na-2H]-	649.51777	245.9
[M]+	628.54255	260.9
[M]-	628.54365	260.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.55038

262.6

[M+Na]+

651.53232

268.6

[M-H]-

627.53582

247.6

[M+NH4]+

646.57692

263.3

[M+K]+

667.50626

270.0

[M+H-H2O]+

611.54036

261.6

[M+HCOO]-

673.54130

268.2

[M+CH3COO]-

687.55695

267.7

[M+Na-2H]-

649.51777

245.9

[M]+

628.54255

260.9

[M]-

628.54365

260.9

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

1-oleoyl-2-o-arachidonyl-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe