PubChemLite - Schembl29935088 (C59H106O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C59H106O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-35-38-41-44-47-50-53-59(61)64-56-57(55-63-58(60)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)62-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,30-31,35,38,44,47,57H,4-15,17-18,20-24,26,28-29,32-34,36-37,39-43,45-46,48-56H2,1-3H3/b19-16-,27-25-,31-30-,38-35-,47-44-/t57-/m0/s1

InChIKey

PJBOTURFGVGHGV-SPGIMMRLSA-N

Compound name

[(2S)-3-hexadecanoyloxy-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]+	895.81128	320.2
[M+Na]+	917.79322	324.9
[M-H]-	893.79672	301.9
[M+NH4]+	912.83782	325.7
[M+K]+	933.76716	333.5
[M+H-H2O]+	877.80126	319.5
[M+HCOO]-	939.80220	319.5
[M+CH3COO]-	953.81785	318.1
[M+Na-2H]-	915.77867	298.1
[M]+	894.80345	320.9
[M]-	894.80455	320.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

895.81128

320.2

[M+Na]+

917.79322

324.9

[M-H]-

893.79672

301.9

[M+NH4]+

912.83782

325.7

[M+K]+

933.76716

333.5

[M+H-H2O]+

877.80126

319.5

[M+HCOO]-

939.80220

319.5

[M+CH3COO]-

953.81785

318.1

[M+Na-2H]-

915.77867

298.1

[M]+

894.80345

320.9

[M]-

894.80455

320.9

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

Schembl29935088

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe