PubChemLite - Tg(18:3/20:2/20:2)[iso3] (C61H104O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

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/h9,12,16-21,25-29,32,58H,4-8,10-11,13-15,22-24,30-31,33-57H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-/t58-/m1/s1

InChIKey

HSBKTHGDOAWISW-UUZBJMRSSA-N

Compound name

[(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

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]+	933.79054	322.8
[M+Na]+	955.77248	329.1
[M-H]-	931.77598	308.5
[M+NH4]+	950.81708	331.7
[M+K]+	971.74642	337.4
[M+H-H2O]+	915.78052	322.9
[M+HCOO]-	977.78146	321.5
[M+CH3COO]-	991.79711	321.8
[M+Na-2H]-	953.75793	301.8
[M]+	932.78271	323.9
[M]-	932.78381	323.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.79054

322.8

[M+Na]+

955.77248

329.1

[M-H]-

931.77598

308.5

[M+NH4]+

950.81708

331.7

[M+K]+

971.74642

337.4

[M+H-H2O]+

915.78052

322.9

[M+HCOO]-

977.78146

321.5

[M+CH3COO]-

991.79711

321.8

[M+Na-2H]-

953.75793

301.8

[M]+

932.78271

323.9

[M]-

932.78381

323.9

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

Tg(18:3/20:2/20:2)[iso3]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe