PubChemLite - 1-vaccenoyl-2-oleoyl-3-eicosenoyl-glycerol (C59H108O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h20,23,25,27-28,31,56H,4-19,21-22,24,26,29-30,32-55H2,1-3H3/b23-20-,28-25-,31-27-/t56-/m0/s1

InChIKey

IKJIWAALGJUTLA-HJLQGWHBSA-N

Compound name

[(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(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]+	913.82188	324.5
[M+Na]+	935.80382	328.7
[M-H]-	911.80732	307.7
[M+NH4]+	930.84842	332.2
[M+K]+	951.77776	338.2
[M+H-H2O]+	895.81186	324.6
[M+HCOO]-	957.81280	320.5
[M+CH3COO]-	971.82845	320.8
[M+Na-2H]-	933.78927	302.3
[M]+	912.81405	326.3
[M]-	912.81515	326.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

913.82188

324.5

[M+Na]+

935.80382

328.7

[M-H]-

911.80732

307.7

[M+NH4]+

930.84842

332.2

[M+K]+

951.77776

338.2

[M+H-H2O]+

895.81186

324.6

[M+HCOO]-

957.81280

320.5

[M+CH3COO]-

971.82845

320.8

[M+Na-2H]-

933.78927

302.3

[M]+

912.81405

326.3

[M]-

912.81515

326.3

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

1-vaccenoyl-2-oleoyl-3-eicosenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe