PubChemLite - Diacylglycerol(22:2/0:0/22:2) (C47H84O5)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C47H84O5/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/h11-14,17-20,45,48H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-

InChIKey

YOKDKODGNXYJLI-MAZCIEHSSA-N

Compound name

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-hydroxypropyl] (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]+	729.63918	287.1
[M+Na]+	751.62112	288.3
[M+NH4]+	746.66572	287.3
[M+K]+	767.59506	289.8
[M-H]-	727.62462	271.7
[M+Na-2H]-	749.60657	283.9
[M]+	728.63135	283.5
[M]-	728.63245	283.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.63918

287.1

[M+Na]+

751.62112

288.3

[M+NH4]+

746.66572

287.3

[M+K]+

767.59506

289.8

[M-H]-

727.62462

271.7

[M+Na-2H]-

749.60657

283.9

[M]+

728.63135

283.5

[M]-

728.63245

283.5

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

Diacylglycerol(22:2/0:0/22:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe