Diacylglycerol(14:0/0:0/22:2) (C39H72O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)O

InChI

InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h11,13,16-17,37,40H,3-10,12,14-15,18-36H2,1-2H3/b13-11-,17-16-/t37-/m1/s1

InChIKey

DCAPVULDXUPNFE-UQYDIMRYSA-N

Compound name

[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (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]+	621.545236	262.2
[M+Na]+	643.527178	267.4
[M-H]-	619.530684	248.5
[M+NH4]+	638.571783	264.7
[M+K]+	659.501118	269.3
[M+H-H2O]+	603.535220	262.1
[M+HCOO]-	665.536161	264.6
[M+CH3COO]-	679.551811	266.9
[M+Na-2H]-	641.512626	245.5
[M]+	620.53741142	261.3
[M]-	620.53850858	261.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.545236

262.2

[M+Na]+

643.527178

267.4

[M-H]-

619.530684

248.5

[M+NH4]+

638.571783

264.7

[M+K]+

659.501118

269.3

[M+H-H2O]+

603.535220

262.1

[M+HCOO]-

665.536161

264.6

[M+CH3COO]-

679.551811

266.9

[M+Na-2H]-

641.512626

245.5

[M]+

620.53741142

261.3

[M]-

620.53850858

261.3

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

Diacylglycerol(14:0/0:0/22:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe