PubChemLite - Dg(16:1(9z)/20:3(5z,8z,11z)/0:0) (C39H68O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,20,22,26,28,37,40H,3-13,15,19,21,23-25,27,29-36H2,1-2H3/b16-14-,18-17-,22-20-,28-26-/t37-/m0/s1

InChIKey

CBNSYBOKMMVHOI-DYBBEDMHSA-N

Compound name

[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

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.

Dg(16:1(9z)/20:3(5z,8z,11z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe