PubChemLite - Dg(33:2) (C36H66O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C36H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,34,37H,3-10,12,14-15,18-33H2,1-2H3/b13-11-,17-16-/t34-/m0/s1

InChIKey

QIXNSNYDIDPUNY-HEVGVMPESA-N

Compound name

[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-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]+	579.49828	252.1
[M+Na]+	601.48022	257.8
[M-H]-	577.48372	239.5
[M+NH4]+	596.52482	254.6
[M+K]+	617.45416	258.4
[M+H-H2O]+	561.48826	252.3
[M+HCOO]-	623.48920	255.6
[M+CH3COO]-	637.50485	258.6
[M+Na-2H]-	599.46567	236.6
[M]+	578.49045	251.2
[M]-	578.49155	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.49828

252.1

[M+Na]+

601.48022

257.8

[M-H]-

577.48372

239.5

[M+NH4]+

596.52482

254.6

[M+K]+

617.45416

258.4

[M+H-H2O]+

561.48826

252.3

[M+HCOO]-

623.48920

255.6

[M+CH3COO]-

637.50485

258.6

[M+Na-2H]-

599.46567

236.6

[M]+

578.49045

251.2

[M]-

578.49155

251.2

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

Dg(33:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe