PubChemLite - 1-pentadecanoyl-2-meadoyl-3-behenoyl-glycerol (C60H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h26,28,34,36,42,45,57H,4-25,27,29-33,35,37-41,43-44,46-56H2,1-3H3/b28-26-,36-34-,45-42-/t57-/m0/s1

InChIKey

DVTKWROPJKABAT-GXOAAIAQSA-N

Compound name

[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-pentadecanoyloxypropyl] 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]+	927.83754	333.7
[M+Na]+	949.81948	333.1
[M+NH4]+	944.86408	335.6
[M+K]+	965.79342	337.6
[M-H]-	925.82298	315.5
[M+Na-2H]-	947.80493	326.7
[M]+	926.82971	329.9
[M]-	926.83081	329.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

927.83754

333.7

[M+Na]+

949.81948

333.1

[M+NH4]+

944.86408

335.6

[M+K]+

965.79342

337.6

[M-H]-

925.82298

315.5

[M+Na-2H]-

947.80493

326.7

[M]+

926.82971

329.9

[M]-

926.83081

329.9

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

1-pentadecanoyl-2-meadoyl-3-behenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe