PubChemLite - 1-behenoyl-2-g-linolenoyl-3-stearyl-glycerol (C61H114O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C61H114O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h18,21,27,33,40,43,59H,4-17,19-20,22-26,28-32,34-39,41-42,44-58H2,1-3H3/b21-18-,33-27-,43-40-/t59-/m1/s1

InChIKey

USAFSLJNOZHCHX-OLDLFXAKSA-N

Compound name

[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate

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]+	927.87392	330.1
[M+Na]+	949.85586	333.3
[M-H]-	925.85936	309.5
[M+NH4]+	944.90046	335.1
[M+K]+	965.82980	343.7
[M+H-H2O]+	909.86390	329.2
[M+HCOO]-	971.86484	327.0
[M+CH3COO]-	985.88049	324.9
[M+Na-2H]-	947.84131	306.3
[M]+	926.86609	331.4
[M]-	926.86719	331.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

927.87392

330.1

[M+Na]+

949.85586

333.3

[M-H]-

925.85936

309.5

[M+NH4]+

944.90046

335.1

[M+K]+

965.82980

343.7

[M+H-H2O]+

909.86390

329.2

[M+HCOO]-

971.86484

327.0

[M+CH3COO]-

985.88049

324.9

[M+Na-2H]-

947.84131

306.3

[M]+

926.86609

331.4

[M]-

926.86719

331.4

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

1-behenoyl-2-g-linolenoyl-3-stearyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe