PubChemLite - Tg(18:3(6z,9z,12z)/18:4(6z,9z,12z,15z)/18:4(6z,9z,12z,15z)) (C57H88O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H88O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-30,34-39,54H,4-6,8,11,13-15,22-24,31-33,40-53H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-/t54-/m1/s1

InChIKey

HRXQRWGIJNKUML-KHASRUGPSA-N

Compound name

[(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-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]+	869.66538	305.6
[M+Na]+	891.64732	314.9
[M-H]-	867.65082	296.1
[M+NH4]+	886.69192	315.8
[M+K]+	907.62126	319.7
[M+H-H2O]+	851.65536	306.2
[M+HCOO]-	913.65630	309.0
[M+CH3COO]-	927.67195	307.7
[M+Na-2H]-	889.63277	287.8
[M]+	868.65755	305.4
[M]-	868.65865	305.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

869.66538

305.6

[M+Na]+

891.64732

314.9

[M-H]-

867.65082

296.1

[M+NH4]+

886.69192

315.8

[M+K]+

907.62126

319.7

[M+H-H2O]+

851.65536

306.2

[M+HCOO]-

913.65630

309.0

[M+CH3COO]-

927.67195

307.7

[M+Na-2H]-

889.63277

287.8

[M]+

868.65755

305.4

[M]-

868.65865

305.4

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

Tg(18:3(6z,9z,12z)/18:4(6z,9z,12z,15z)/18:4(6z,9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe