PubChemLite - Tg(20:0/20:3n6/20:4(8z,11z,14z,17z)) (C63H108O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,30,34,36-37,39,60H,4-6,8-9,11-15,17,20,22-24,26,29,31-33,35,38,40-59H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-27-,37-34-,39-36-/t60-/m1/s1

InChIKey

NJFSXYPCHOSPPH-XXLWKGNNSA-N

Compound name

[(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] icosanoate

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]+	961.82188	336.0
[M+Na]+	983.80382	337.0
[M+NH4]+	978.84842	338.0
[M+K]+	999.77776	341.5
[M-H]-	959.80732	320.0
[M+Na-2H]-	981.78927	329.8
[M]+	960.81405	333.2
[M]-	960.81515	333.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

961.82188

336.0

[M+Na]+

983.80382

337.0

[M+NH4]+

978.84842

338.0

[M+K]+

999.77776

341.5

[M-H]-

959.80732

320.0

[M+Na-2H]-

981.78927

329.8

[M]+

960.81405

333.2

[M]-

960.81515

333.2

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

Tg(20:0/20:3n6/20:4(8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe