PubChemLite - 1-docosadienoyl-2-myristoleoyl-3-osbondoyl-glycerol (C61H102O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-38-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h15-20,24-27,30,32,36,39,44,47,58H,4-14,21-23,28-29,31,33-35,37-38,40-43,45-46,48-57H2,1-3H3/b18-15-,19-16-,20-17-,26-24-,27-25-,32-30-,39-36-,47-44-/t58-/m1/s1

InChIKey

IDATZYILXAQESW-UQLQTRGNSA-N

Compound name

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

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]+	931.77492	321.1
[M+Na]+	953.75686	328.0
[M-H]-	929.76036	307.7
[M+NH4]+	948.80146	330.4
[M+K]+	969.73080	335.9
[M+H-H2O]+	913.76490	321.3
[M+HCOO]-	975.76584	320.7
[M+CH3COO]-	989.78149	320.8
[M+Na-2H]-	951.74231	300.6
[M]+	930.76709	322.1
[M]-	930.76819	322.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

931.77492

321.1

[M+Na]+

953.75686

328.0

[M-H]-

929.76036

307.7

[M+NH4]+

948.80146

330.4

[M+K]+

969.73080

335.9

[M+H-H2O]+

913.76490

321.3

[M+HCOO]-

975.76584

320.7

[M+CH3COO]-

989.78149

320.8

[M+Na-2H]-

951.74231

300.6

[M]+

930.76709

322.1

[M]-

930.76819

322.1

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

1-docosadienoyl-2-myristoleoyl-3-osbondoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe