PubChemLite - Diacylglycerol(22:1/24:1) (C49H92O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C49H92O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h17-20,47,50H,3-16,21-46H2,1-2H3/b19-17-,20-18-/t47-/m0/s1

InChIKey

CPEIMFWUHLXVLC-VPXYJLLVSA-N

Compound name

[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hydroxypropan-2-yl] (Z)-tetracos-15-enoate

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]+	761.70174	294.6
[M+Na]+	783.68368	298.2
[M-H]-	759.68718	277.2
[M+NH4]+	778.72828	297.0
[M+K]+	799.65762	304.1
[M+H-H2O]+	743.69172	293.5
[M+HCOO]-	805.69266	293.2
[M+CH3COO]-	819.70831	293.6
[M+Na-2H]-	781.66913	273.9
[M]+	760.69391	293.9
[M]-	760.69501	293.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

761.70174

294.6

[M+Na]+

783.68368

298.2

[M-H]-

759.68718

277.2

[M+NH4]+

778.72828

297.0

[M+K]+

799.65762

304.1

[M+H-H2O]+

743.69172

293.5

[M+HCOO]-

805.69266

293.2

[M+CH3COO]-

819.70831

293.6

[M+Na-2H]-

781.66913

273.9

[M]+

760.69391

293.9

[M]-

760.69501

293.9

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

Diacylglycerol(22:1/24:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe