PubChemLite - Tg(20:3n6/20:4(5z,8z,11z,14z)/20:3n6) (C63H102O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C63H102O6/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/h16-21,25-30,34-39,45,48,60H,4-15,22-24,31-33,40-44,46-47,49-59H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,48-45-

InChIKey

KHKICBDLNWOYFV-MNBRBKMYSA-N

Compound name

[2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

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]+	955.77492	330.8
[M+Na]+	977.75686	333.1
[M+NH4]+	972.80146	332.8
[M+K]+	993.73080	337.1
[M-H]-	953.76036	317.1
[M+Na-2H]-	975.74231	325.8
[M]+	954.76709	328.8
[M]-	954.76819	328.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

955.77492

330.8

[M+Na]+

977.75686

333.1

[M+NH4]+

972.80146

332.8

[M+K]+

993.73080

337.1

[M-H]-

953.76036

317.1

[M+Na-2H]-

975.74231

325.8

[M]+

954.76709

328.8

[M]-

954.76819

328.8

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

Tg(20:3n6/20:4(5z,8z,11z,14z)/20:3n6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe