PubChemLite - 1-eicosenoyl-2-vaccenoyl-3-homo-g-linolenoyl-glycerol (C61H108O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H108O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-26,28-29,33,35,58H,4-15,17-18,20,22-23,27,30-32,34,36-57H2,1-3H3/b19-16-,24-21-,28-25-,29-26-,35-33-/t58-/m1/s1

InChIKey

LOKPXWJIBRISCF-IMZJPNSGSA-N

Compound name

[(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-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]+	937.82188	326.3
[M+Na]+	959.80382	331.4
[M-H]-	935.80732	310.4
[M+NH4]+	954.84842	334.6
[M+K]+	975.77776	340.7
[M+H-H2O]+	919.81186	326.3
[M+HCOO]-	981.81280	323.3
[M+CH3COO]-	995.82845	323.7
[M+Na-2H]-	957.78927	304.4
[M]+	936.81405	327.9
[M]-	936.81515	327.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

937.82188

326.3

[M+Na]+

959.80382

331.4

[M-H]-

935.80732

310.4

[M+NH4]+

954.84842

334.6

[M+K]+

975.77776

340.7

[M+H-H2O]+

919.81186

326.3

[M+HCOO]-

981.81280

323.3

[M+CH3COO]-

995.82845

323.7

[M+Na-2H]-

957.78927

304.4

[M]+

936.81405

327.9

[M]-

936.81515

327.9

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

1-eicosenoyl-2-vaccenoyl-3-homo-g-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe