PubChemLite - Schembl29670702 (C60H110O6)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

PBWXEMWVGOANRY-NSRLJGPXSA-N

Compound name

[(2S)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] 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	327.4
[M+Na]+	949.81948	331.4
[M-H]-	925.82298	310.2
[M+NH4]+	944.86408	335.1
[M+K]+	965.79342	341.3
[M+H-H2O]+	909.82752	327.4
[M+HCOO]-	971.82846	323.1
[M+CH3COO]-	985.84411	323.2
[M+Na-2H]-	947.80493	304.8
[M]+	926.82971	329.3
[M]-	926.83081	329.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

927.83754

327.4

[M+Na]+

949.81948

331.4

[M-H]-

925.82298

310.2

[M+NH4]+

944.86408

335.1

[M+K]+

965.79342

341.3

[M+H-H2O]+

909.82752

327.4

[M+HCOO]-

971.82846

323.1

[M+CH3COO]-

985.84411

323.2

[M+Na-2H]-

947.80493

304.8

[M]+

926.82971

329.3

[M]-

926.83081

329.3

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

Schembl29670702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe