Tg(18:2(9z,12z)/20:0/20:5(5z,8z,11z,14z,17z)) (C61H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,32-33,36,42,45,58H,4-6,8-9,11-15,17,20,22-24,26,29-31,34-35,37-41,43-44,46-57H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,32-27-,36-33-,45-42-/t58-/m0/s1

InChIKey

ASHKVBOPTDXNQD-QOCSICJJSA-N

Compound name

[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] 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]+	933.790536	322.8
[M+Na]+	955.772478	329.1
[M-H]-	931.775984	308.5
[M+NH4]+	950.817083	331.7
[M+K]+	971.746418	337.4
[M+H-H2O]+	915.780520	322.9
[M+HCOO]-	977.781461	321.5
[M+CH3COO]-	991.797111	321.8
[M+Na-2H]-	953.757926	301.8
[M]+	932.78271142	323.9
[M]-	932.78380858	323.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.790536

322.8

[M+Na]+

955.772478

329.1

[M-H]-

931.775984

308.5

[M+NH4]+

950.817083

331.7

[M+K]+

971.746418

337.4

[M+H-H2O]+

915.780520

322.9

[M+HCOO]-

977.781461

321.5

[M+CH3COO]-

991.797111

321.8

[M+Na-2H]-

953.757926

301.8

[M]+

932.78271142

323.9

[M]-

932.78380858

323.9

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

Tg(18:2(9z,12z)/20:0/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe