PubChemLite - Tg(18:0/14:1(9z)/20:3n6) (C55H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-32-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-25-23-20-17-14-11-8-5-2/h15-16,18-19,24,26,29,31,52H,4-14,17,20-23,25,27-28,30,32-51H2,1-3H3/b18-15-,19-16-,26-24-,31-29-/t52-/m0/s1

InChIKey

SUMBJTJCVFSHOY-HLIBIOEPSA-N

Compound name

[(2S)-3-octadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-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]+	855.74358	310.8
[M+Na]+	877.72552	316.2
[M-H]-	853.72902	296.3
[M+NH4]+	872.77012	318.8
[M+K]+	893.69946	323.6
[M+H-H2O]+	837.73356	311.3
[M+HCOO]-	899.73450	309.1
[M+CH3COO]-	913.75015	309.9
[M+Na-2H]-	875.71097	290.4
[M]+	854.73575	311.9
[M]-	854.73685	311.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.74358

310.8

[M+Na]+

877.72552

316.2

[M-H]-

853.72902

296.3

[M+NH4]+

872.77012

318.8

[M+K]+

893.69946

323.6

[M+H-H2O]+

837.73356

311.3

[M+HCOO]-

899.73450

309.1

[M+CH3COO]-

913.75015

309.9

[M+Na-2H]-

875.71097

290.4

[M]+

854.73575

311.9

[M]-

854.73685

311.9

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

Tg(18:0/14:1(9z)/20:3n6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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