PubChemLite - 1-lignoceroyl-2-arachidonoyl-3-vaccenoyl-glycerol (C65H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h17,20-21,24,26,29,38,41,47,50,62H,4-16,18-19,22-23,25,27-28,30-37,39-40,42-46,48-49,51-61H2,1-3H3/b20-17-,24-21-,29-26-,41-38-,50-47-/t62-/m1/s1

InChIKey

CNOVJGHDOIADPX-SUOMTSCCSA-N

Compound name

[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate

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]+	993.88448	337.4
[M+Na]+	1015.8664	341.9
[M-H]-	991.86992	320.1
[M+NH4]+	1010.9110	345.8
[M+K]+	1031.8404	352.8
[M+H-H2O]+	975.87446	337.1
[M+HCOO]-	1037.8754	333.1
[M+CH3COO]-	1051.8911	333.2
[M+Na-2H]-	1013.8519	314.2
[M]+	992.87665	339.6
[M]-	992.87775	339.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

993.88448

337.4

[M+Na]+

1015.8664

341.9

[M-H]-

991.86992

320.1

[M+NH4]+

1010.9110

345.8

[M+K]+

1031.8404

352.8

[M+H-H2O]+

975.87446

337.1

[M+HCOO]-

1037.8754

333.1

[M+CH3COO]-

1051.8911

333.2

[M+Na-2H]-

1013.8519

314.2

[M]+

992.87665

339.6

[M]-

992.87775

339.6

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

1-lignoceroyl-2-arachidonoyl-3-vaccenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe