PubChemLite - Schembl29934804 (C63H114O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=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/C63H114O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-60-61(66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)59-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,32,34,39,42,48,51,61H,4-15,17-18,20-24,26-27,29-31,33,35-38,40-41,43-47,49-50,52-60H2,1-3H3/b19-16-,28-25-,34-32-,42-39-,51-48-/t61-/m0/s1

InChIKey

XTVWCEQQMYEOJZ-SOIYDMAESA-N

Compound name

[(2S)-3-icosanoyloxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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]+	951.87392	331.5
[M+Na]+	973.85586	335.7
[M-H]-	949.85936	311.9
[M+NH4]+	968.90046	337.1
[M+K]+	989.82980	345.9
[M+H-H2O]+	933.86390	330.5
[M+HCOO]-	995.86484	329.4
[M+CH3COO]-	1009.8805	327.9
[M+Na-2H]-	971.84131	308.1
[M]+	950.86609	332.7
[M]-	950.86719	332.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

951.87392

331.5

[M+Na]+

973.85586

335.7

[M-H]-

949.85936

311.9

[M+NH4]+

968.90046

337.1

[M+K]+

989.82980

345.9

[M+H-H2O]+

933.86390

330.5

[M+HCOO]-

995.86484

329.4

[M+CH3COO]-

1009.8805

327.9

[M+Na-2H]-

971.84131

308.1

[M]+

950.86609

332.7

[M]-

950.86719

332.7

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

Schembl29934804

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe