PubChemLite - Diacylglycerol(22:2/15:0) (C40H74O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(42)44-37-38(36-41)45-40(43)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,38,41H,3-10,12,14-16,19-37H2,1-2H3/b13-11-,18-17-/t38-/m0/s1

InChIKey

NOIXGTVWSDDNLG-OCTDRQCNSA-N

Compound name

[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] (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]+	635.56093	265.6
[M+Na]+	657.54287	270.6
[M-H]-	633.54637	251.5
[M+NH4]+	652.58747	268.1
[M+K]+	673.51681	272.9
[M+H-H2O]+	617.55091	265.4
[M+HCOO]-	679.55185	267.5
[M+CH3COO]-	693.56750	269.6
[M+Na-2H]-	655.52832	248.5
[M]+	634.55310	264.6
[M]-	634.55420	264.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.56093

265.6

[M+Na]+

657.54287

270.6

[M-H]-

633.54637

251.5

[M+NH4]+

652.58747

268.1

[M+K]+

673.51681

272.9

[M+H-H2O]+

617.55091

265.4

[M+HCOO]-

679.55185

267.5

[M+CH3COO]-

693.56750

269.6

[M+Na-2H]-

655.52832

248.5

[M]+

634.55310

264.6

[M]-

634.55420

264.6

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

Diacylglycerol(22:2/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe