PubChemLite - Tg(15:0/20:5(5z,8z,11z,14z,17z)/20:5(5z,8z,11z,14z,17z)) (C58H92O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C58H92O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,39-40,42-43,55H,4-6,9,12-15,18,21-24,29-30,35-38,41,44-54H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,42-39-,43-40-/t55-/m0/s1

InChIKey

VPVKRZPIIIAROB-IFGDDDRZSA-N

Compound name

[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	885.69668	309.7
[M+Na]+	907.67862	318.3
[M-H]-	883.68212	299.1
[M+NH4]+	902.72322	319.6
[M+K]+	923.65256	324.0
[M+H-H2O]+	867.68666	310.2
[M+HCOO]-	929.68760	312.0
[M+CH3COO]-	943.70325	311.3
[M+Na-2H]-	905.66407	291.2
[M]+	884.68885	309.9
[M]-	884.68995	309.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

885.69668

309.7

[M+Na]+

907.67862

318.3

[M-H]-

883.68212

299.1

[M+NH4]+

902.72322

319.6

[M+K]+

923.65256

324.0

[M+H-H2O]+

867.68666

310.2

[M+HCOO]-

929.68760

312.0

[M+CH3COO]-

943.70325

311.3

[M+Na-2H]-

905.66407

291.2

[M]+

884.68885

309.9

[M]-

884.68995

309.9

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

Tg(15:0/20:5(5z,8z,11z,14z,17z)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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