PubChemLite - Tg(14:1(9z)/20:4(5z,8z,11z,14z)/22:6(4z,7z,10z,13z,16z,19z)) (C59H92O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C59H92O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h7,10,15-20,24-27,29,31,33-35,37,41,43-44,46,56H,4-6,8-9,11-14,21-23,28,30,32,36,38-40,42,45,47-55H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,26-24-,27-25-,31-29-,35-33-,37-34-,44-41-,46-43-/t56-/m0/s1

InChIKey

SYKSHKWEDPYLLS-DVZFYONRSA-N

Compound name

[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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]+	897.69668	311.2
[M+Na]+	919.67862	320.3
[M-H]-	895.68212	301.0
[M+NH4]+	914.72322	321.5
[M+K]+	935.65256	325.9
[M+H-H2O]+	879.68666	311.7
[M+HCOO]-	941.68760	314.0
[M+CH3COO]-	955.70325	312.8
[M+Na-2H]-	917.66407	292.8
[M]+	896.68885	311.3
[M]-	896.68995	311.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

897.69668

311.2

[M+Na]+

919.67862

320.3

[M-H]-

895.68212

301.0

[M+NH4]+

914.72322

321.5

[M+K]+

935.65256

325.9

[M+H-H2O]+

879.68666

311.7

[M+HCOO]-

941.68760

314.0

[M+CH3COO]-

955.70325

312.8

[M+Na-2H]-

917.66407

292.8

[M]+

896.68885

311.3

[M]-

896.68995

311.3

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)/20:4(5z,8z,11z,14z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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