PubChemLite - Tg(14:1(9z)/18:4(6z,9z,12z,15z)/22:6(4z,7z,10z,13z,16z,19z)) (C57H88O6)

Structural Information

Molecular Formula

SMILES

CCCC/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)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C57H88O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-26,28-30,32,35-36,39,41,44,54H,4-6,9,12-14,21-23,27,31,33-34,37-38,40,42-43,45-53H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,29-28-,30-25-,35-32-,39-36-,44-41-/t54-/m0/s1

InChIKey

NQINDCNLWAAQDL-ZOXGIGEISA-N

Compound name

[(2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (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]+	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(14:1(9z)/18:4(6z,9z,12z,15z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe