PubChemLite - Schembl29934403 (C67H122O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=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/C67H122O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-40-43-46-49-52-55-58-61-67(69)72-64-65(70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)63-71-66(68)60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,35,37,42,45,51,54,65H,4-16,18-19,21-25,27-28,30-34,36,38-41,43-44,46-50,52-53,55-64H2,1-3H3/b20-17-,29-26-,37-35-,45-42-,54-51-/t65-/m1/s1

InChIKey

QDLGXJHZVCBMCO-PUBUABHRSA-N

Compound name

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-octadecoxypropyl] 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]+	1007.9365	342.5
[M+Na]+	1029.9184	346.0
[M-H]-	1005.9219	321.4
[M+NH4]+	1024.9630	348.1
[M+K]+	1045.8924	357.8
[M+H-H2O]+	989.92646	341.2
[M+HCOO]-	1051.9274	339.1
[M+CH3COO]-	1065.9431	337.3
[M+Na-2H]-	1027.9039	317.8
[M]+	1006.9287	344.3
[M]-	1006.9297	344.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1007.9365

342.5

[M+Na]+

1029.9184

346.0

[M-H]-

1005.9219

321.4

[M+NH4]+

1024.9630

348.1

[M+K]+

1045.8924

357.8

[M+H-H2O]+

989.92646

341.2

[M+HCOO]-

1051.9274

339.1

[M+CH3COO]-

1065.9431

337.3

[M+Na-2H]-

1027.9039

317.8

[M]+

1006.9287

344.3

[M]-

1006.9297

344.3

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

Schembl29934403

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe