PubChemLite - Tg(18:2/18:2/22:6)[iso3] (C61H98O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-28,30-33,36,39,45,48,58H,4-6,8-9,11-15,22-24,29,34-35,37-38,40-44,46-47,49-57H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,39-36-,48-45-/t58-/m1/s1

InChIKey

YNVHIDISXOPRLL-KGNTVBFCSA-N

Compound name

[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	927.74358	318.2
[M+Na]+	949.72552	326.3
[M-H]-	925.72902	306.4
[M+NH4]+	944.77012	328.0
[M+K]+	965.69946	333.2
[M+H-H2O]+	909.73356	318.4
[M+HCOO]-	971.73450	319.4
[M+CH3COO]-	985.75015	318.8
[M+Na-2H]-	947.71097	298.6
[M]+	926.73575	318.7
[M]-	926.73685	318.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

927.74358

318.2

[M+Na]+

949.72552

326.3

[M-H]-

925.72902

306.4

[M+NH4]+

944.77012

328.0

[M+K]+

965.69946

333.2

[M+H-H2O]+

909.73356

318.4

[M+HCOO]-

971.73450

319.4

[M+CH3COO]-

985.75015

318.8

[M+Na-2H]-

947.71097

298.6

[M]+

926.73575

318.7

[M]-

926.73685

318.7

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

Tg(18:2/18:2/22:6)[iso3]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe