PubChemLite - Tg(15:0/20:0/22:2(13z,16z)) (C60H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C60H112O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,57H,4-15,17-18,20-24,26,28-56H2,1-3H3/b19-16-,27-25-/t57-/m0/s1

InChIKey

XGWFVNGZBVBUQL-UVWMBFROSA-N

Compound name

[(2S)-2-icosanoyloxy-3-pentadecanoyloxypropyl] (13Z,16Z)-docosa-13,16-dienoate

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]+	929.85318	329.5
[M+Na]+	951.83512	332.9
[M-H]-	927.83862	311.5
[M+NH4]+	946.87972	336.9
[M+K]+	967.80906	343.3
[M+H-H2O]+	911.84316	329.5
[M+HCOO]-	973.84410	324.3
[M+CH3COO]-	987.85975	324.1
[M+Na-2H]-	949.82057	306.4
[M]+	928.84535	331.6
[M]-	928.84645	331.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.85318

329.5

[M+Na]+

951.83512

332.9

[M-H]-

927.83862

311.5

[M+NH4]+

946.87972

336.9

[M+K]+

967.80906

343.3

[M+H-H2O]+

911.84316

329.5

[M+HCOO]-

973.84410

324.3

[M+CH3COO]-

987.85975

324.1

[M+Na-2H]-

949.82057

306.4

[M]+

928.84535

331.6

[M]-

928.84645

331.6

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

Tg(15:0/20:0/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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