PubChemLite - 18:2-18:2-mgdg (C45H78O10)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38-39,42-46,49-51H,3-10,15-16,21-37H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1

InChIKey

BROOMPUVDPTGEG-RHNBIRJRSA-N

Compound name

[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-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]+	779.56678	284.4
[M+Na]+	801.54872	286.9
[M-H]-	777.55222	276.6
[M+NH4]+	796.59332	286.2
[M+K]+	817.52266	288.8
[M+H-H2O]+	761.55676	284.0
[M+HCOO]-	823.55770	291.4
[M+CH3COO]-	837.57335	287.4
[M+Na-2H]-	799.53417	263.7
[M]+	778.55895	281.7
[M]-	778.56005	281.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.56678

284.4

[M+Na]+

801.54872

286.9

[M-H]-

777.55222

276.6

[M+NH4]+

796.59332

286.2

[M+K]+

817.52266

288.8

[M+H-H2O]+

761.55676

284.0

[M+HCOO]-

823.55770

291.4

[M+CH3COO]-

837.57335

287.4

[M+Na-2H]-

799.53417

263.7

[M]+

778.55895

281.7

[M]-

778.56005

281.7

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

18:2-18:2-mgdg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe