PubChemLite - Schembl29670359 (C58H106O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C58H106O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h25,27,31,33,39,42,55H,4-24,26,28-30,32,34-38,40-41,43-54H2,1-3H3/b27-25-,33-31-,42-39-/t55-/m0/s1

InChIKey

FFJZQCAVRAQRGO-DMRFSXROSA-N

Compound name

[(2S)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] icosanoate

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]+	899.80623	321.6
[M+Na]+	921.78817	326.0
[M-H]-	897.79167	305.2
[M+NH4]+	916.83277	329.3
[M+K]+	937.76211	335.0
[M+H-H2O]+	881.79621	321.8
[M+HCOO]-	943.79715	318.0
[M+CH3COO]-	957.81280	318.3
[M+Na-2H]-	919.77362	299.7
[M]+	898.79840	323.2
[M]-	898.79950	323.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

899.80623

321.6

[M+Na]+

921.78817

326.0

[M-H]-

897.79167

305.2

[M+NH4]+

916.83277

329.3

[M+K]+

937.76211

335.0

[M+H-H2O]+

881.79621

321.8

[M+HCOO]-

943.79715

318.0

[M+CH3COO]-

957.81280

318.3

[M+Na-2H]-

919.77362

299.7

[M]+

898.79840

323.2

[M]-

898.79950

323.2

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

Schembl29670359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe