PubChemLite - Schembl29934777 (C63H108O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C63H108O5/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/h16-17,19-20,25-26,28-29,32,34-35,38-39,42,48,51,61H,4-15,18,21-24,27,30-31,33,36-37,40-41,43-47,49-50,52-60H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,34-32-,38-35-,42-39-,51-48-/t61-/m0/s1

InChIKey

HWJJJBNSUPZYSM-HAAQDMQBSA-N

Compound name

[(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-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]+	945.82698	325.9
[M+Na]+	967.80892	331.8
[M-H]-	943.81242	308.7
[M+NH4]+	962.85352	332.4
[M+K]+	983.78286	340.6
[M+H-H2O]+	927.81696	325.1
[M+HCOO]-	989.81790	326.3
[M+CH3COO]-	1003.8336	325.0
[M+Na-2H]-	965.79437	304.0
[M]+	944.81915	326.5
[M]-	944.82025	326.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

945.82698

325.9

[M+Na]+

967.80892

331.8

[M-H]-

943.81242

308.7

[M+NH4]+

962.85352

332.4

[M+K]+

983.78286

340.6

[M+H-H2O]+

927.81696

325.1

[M+HCOO]-

989.81790

326.3

[M+CH3COO]-

1003.8336

325.0

[M+Na-2H]-

965.79437

304.0

[M]+

944.81915

326.5

[M]-

944.82025

326.5

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

Schembl29934777

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe