PubChemLite - Schembl29670594 (C55H90O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C55H90O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,24-26,28-30,34,36-37,39,52H,4-6,8-9,11-15,18,21-23,27,31-33,35,38,40-51H2,1-3H3/b10-7-,19-16-,20-17-,26-24-,28-25-,30-29-,37-34-,39-36-/t52-/m0/s1

InChIKey

ITQOCWUGYYMSMJ-QUWRUFOISA-N

Compound name

[(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-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]+	847.68105	303.9
[M+Na]+	869.66299	311.8
[M-H]-	845.66649	292.7
[M+NH4]+	864.70759	313.2
[M+K]+	885.63693	317.2
[M+H-H2O]+	829.67103	304.6
[M+HCOO]-	891.67197	305.6
[M+CH3COO]-	905.68762	305.8
[M+Na-2H]-	867.64844	285.5
[M]+	846.67322	304.2
[M]-	846.67432	304.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.68105

303.9

[M+Na]+

869.66299

311.8

[M-H]-

845.66649

292.7

[M+NH4]+

864.70759

313.2

[M+K]+

885.63693

317.2

[M+H-H2O]+

829.67103

304.6

[M+HCOO]-

891.67197

305.6

[M+CH3COO]-

905.68762

305.8

[M+Na-2H]-

867.64844

285.5

[M]+

846.67322

304.2

[M]-

846.67432

304.2

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

Schembl29670594

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe