PubChemLite - Schembl29934276 (C65H118O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C65H118O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-61-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)62-70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,33,35,40,43,49,52,63H,4-15,17-18,20-24,26-27,29-32,34,36-39,41-42,44-48,50-51,53-62H2,1-3H3/b19-16-,28-25-,35-33-,43-40-,52-49-/t63-/m1/s1

InChIKey

HXZAVFCTVQLAIW-WGTCUCJGSA-N

Compound name

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-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]+	979.90523	337.1
[M+Na]+	1001.8872	340.9
[M-H]-	977.89067	316.7
[M+NH4]+	996.93177	342.6
[M+K]+	1017.8611	351.9
[M+H-H2O]+	961.89521	335.9
[M+HCOO]-	1023.8962	334.3
[M+CH3COO]-	1037.9118	332.6
[M+Na-2H]-	999.87262	313.0
[M]+	978.89740	338.5
[M]-	978.89850	338.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

979.90523

337.1

[M+Na]+

1001.8872

340.9

[M-H]-

977.89067

316.7

[M+NH4]+

996.93177

342.6

[M+K]+

1017.8611

351.9

[M+H-H2O]+

961.89521

335.9

[M+HCOO]-

1023.8962

334.3

[M+CH3COO]-

1037.9118

332.6

[M+Na-2H]-

999.87262

313.0

[M]+

978.89740

338.5

[M]-

978.89850

338.5

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

Schembl29934276

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe