PubChemLite - Diacylglycerol(18:1/18:3) (C39H68O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,37,40H,3-5,7,9-11,13,15-16,21-36H2,1-2H3/b8-6-,14-12-,19-17-,20-18-/t37-/m0/s1

InChIKey

YAKOEWASAGCYLB-VGCWMEDESA-N

Compound name

[(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-octadec-9-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]+	617.51393	260.3
[M+Na]+	639.49587	262.3
[M+NH4]+	634.54047	260.8
[M+K]+	655.46981	262.2
[M-H]-	615.49937	247.6
[M+Na-2H]-	637.48132	259.8
[M]+	616.50610	257.3
[M]-	616.50720	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.51393

260.3

[M+Na]+

639.49587

262.3

[M+NH4]+

634.54047

260.8

[M+K]+

655.46981

262.2

[M-H]-

615.49937

247.6

[M+Na-2H]-

637.48132

259.8

[M]+

616.50610

257.3

[M]-

616.50720

257.3

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

Diacylglycerol(18:1/18:3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe