PubChemLite - 1-pentadecanoyl-2-erucoyl-3-a-linolenoyl-glycerol (C58H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C58H104O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-31-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-27,31,55H,4-7,9-10,12-16,18-19,21-24,28-30,32-54H2,1-3H3/b11-8-,20-17-,27-25-,31-26-/t55-/m0/s1

InChIKey

UPJQJJOQKCRAID-QIVDIYIPSA-N

Compound name

[(2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-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]+	897.79054	319.6
[M+Na]+	919.77248	324.6
[M-H]-	895.77598	304.0
[M+NH4]+	914.81708	327.6
[M+K]+	935.74642	333.2
[M+H-H2O]+	879.78052	319.9
[M+HCOO]-	941.78146	316.9
[M+CH3COO]-	955.79711	317.4
[M+Na-2H]-	917.75793	298.2
[M]+	896.78271	321.1
[M]-	896.78381	321.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

897.79054

319.6

[M+Na]+

919.77248

324.6

[M-H]-

895.77598

304.0

[M+NH4]+

914.81708

327.6

[M+K]+

935.74642

333.2

[M+H-H2O]+

879.78052

319.9

[M+HCOO]-

941.78146

316.9

[M+CH3COO]-

955.79711

317.4

[M+Na-2H]-

917.75793

298.2

[M]+

896.78271

321.1

[M]-

896.78381

321.1

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

1-pentadecanoyl-2-erucoyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe