PubChemLite - 1-vaccenoyl-2-stearyl-3-a-linolenoyl-glycerol (C57H104O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C57H104O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-55(53-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h8,11,17,20-21,24,26,29,55H,4-7,9-10,12-16,18-19,22-23,25,27-28,30-54H2,1-3H3/b11-8-,20-17-,24-21-,29-26-/t55-/m1/s1

InChIKey

PCTKCCIZPRJCIQ-UXYCMECVSA-N

Compound name

[(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (Z)-octadec-11-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]+	869.79568	316.4
[M+Na]+	891.77762	320.8
[M-H]-	867.78112	298.0
[M+NH4]+	886.82222	321.6
[M+K]+	907.75156	329.1
[M+H-H2O]+	851.78566	315.8
[M+HCOO]-	913.78660	315.5
[M+CH3COO]-	927.80225	314.2
[M+Na-2H]-	889.76307	294.5
[M]+	868.78785	317.1
[M]-	868.78895	317.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

869.79568

316.4

[M+Na]+

891.77762

320.8

[M-H]-

867.78112

298.0

[M+NH4]+

886.82222

321.6

[M+K]+

907.75156

329.1

[M+H-H2O]+

851.78566

315.8

[M+HCOO]-

913.78660

315.5

[M+CH3COO]-

927.80225

314.2

[M+Na-2H]-

889.76307

294.5

[M]+

868.78785

317.1

[M]-

868.78895

317.1

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

1-vaccenoyl-2-stearyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe