PubChemLite - 1,2-didodecanoyl-3-(6z,9z,12z-octadecatrienoyl)-sn-glycerol (C45H80O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C45H80O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h16,19,21-22,24,27,42H,4-15,17-18,20,23,25-26,28-41H2,1-3H3/b19-16-,22-21-,27-24-/t42-/m1/s1

InChIKey

AEZJLZUHFZXJOX-XERMTKJISA-N

Compound name

[(2R)-2,3-di(dodecanoyloxy)propyl] (6Z,9Z,12Z)-octadeca-6,9,12-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]+	717.60278	281.7
[M+Na]+	739.58472	288.2
[M-H]-	715.58822	270.1
[M+NH4]+	734.62932	289.5
[M+K]+	755.55866	291.9
[M+H-H2O]+	699.59276	283.1
[M+HCOO]-	761.59370	282.8
[M+CH3COO]-	775.60935	285.2
[M+Na-2H]-	737.57017	264.6
[M]+	716.59495	282.3
[M]-	716.59605	282.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.60278

281.7

[M+Na]+

739.58472

288.2

[M-H]-

715.58822

270.1

[M+NH4]+

734.62932

289.5

[M+K]+

755.55866

291.9

[M+H-H2O]+

699.59276

283.1

[M+HCOO]-

761.59370

282.8

[M+CH3COO]-

775.60935

285.2

[M+Na-2H]-

737.57017

264.6

[M]+

716.59495

282.3

[M]-

716.59605

282.3

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

1,2-didodecanoyl-3-(6z,9z,12z-octadecatrienoyl)-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe