PubChemLite - 1-vaccenoyl-2-docosahexaenoyl-3-vaccenoyl-glycerol (C61H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h7,10,16,19-21,23-25,28,30-31,37,40,46,49,58H,4-6,8-9,11-15,17-18,22,26-27,29,32-36,38-39,41-45,47-48,50-57H2,1-3H3/b10-7-,19-16-,23-20-,24-21-,28-25-,31-30-,40-37-,49-46-

InChIKey

PWCQLCPHVJVTCT-PKTKECMQSA-N

Compound name

1,3-bis[[(Z)-octadec-11-enoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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-vaccenoyl-2-docosahexaenoyl-3-vaccenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe