PubChemLite - Schembl29949592 (C65H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C65H118O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,37,40,46,49,62H,4-16,18-19,21-25,27-28,30-36,38-39,41-45,47-48,50-61H2,1-3H3/b20-17-,29-26-,40-37-,49-46-/t62-/m0/s1

InChIKey

VYKKZVDEDNPOAH-LHXBIZEDSA-N

Compound name

[(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropan-2-yl] tetracosanoate

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]+	995.90008	339.4
[M+Na]+	1017.8820	343.3
[M-H]-	993.88552	321.2
[M+NH4]+	1012.9266	347.4
[M+K]+	1033.8560	354.6
[M+H-H2O]+	977.89006	339.1
[M+HCOO]-	1039.8910	334.2
[M+CH3COO]-	1053.9067	334.1
[M+Na-2H]-	1015.8675	315.6
[M]+	994.89225	341.8
[M]-	994.89335	341.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

995.90008

339.4

[M+Na]+

1017.8820

343.3

[M-H]-

993.88552

321.2

[M+NH4]+

1012.9266

347.4

[M+K]+

1033.8560

354.6

[M+H-H2O]+

977.89006

339.1

[M+HCOO]-

1039.8910

334.2

[M+CH3COO]-

1053.9067

334.1

[M+Na-2H]-

1015.8675

315.6

[M]+

994.89225

341.8

[M]-

994.89335

341.8

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

Schembl29949592

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe