PubChemLite - Diacylglycerol(22:5n3/0:0/22:5n3) (C47H72O5)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C47H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,45,48H,3-4,9-10,15-16,21-22,27-28,33-44H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-

InChIKey

ITMNXYQZGBQORB-LPEZNXMBSA-N

Compound name

[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

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]+	717.54524	273.2
[M+Na]+	739.52718	281.9
[M-H]-	715.53068	263.2
[M+NH4]+	734.57178	278.2
[M+K]+	755.50112	283.3
[M+H-H2O]+	699.53522	272.7
[M+HCOO]-	761.53616	279.4
[M+CH3COO]-	775.55181	279.3
[M+Na-2H]-	737.51263	257.3
[M]+	716.53741	270.8
[M]-	716.53851	270.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.54524

273.2

[M+Na]+

739.52718

281.9

[M-H]-

715.53068

263.2

[M+NH4]+

734.57178

278.2

[M+K]+

755.50112

283.3

[M+H-H2O]+

699.53522

272.7

[M+HCOO]-

761.53616

279.4

[M+CH3COO]-

775.55181

279.3

[M+Na-2H]-

737.51263

257.3

[M]+

716.53741

270.8

[M]-

716.53851

270.8

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

Diacylglycerol(22:5n3/0:0/22:5n3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe