PubChemLite - Tg(15:0/18:0/22:2(13z,16z)) (C58H108O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C58H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-33-36-39-42-45-48-51-57(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)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h16,19,25,27,55H,4-15,17-18,20-24,26,28-54H2,1-3H3/b19-16-,27-25-/t55-/m0/s1

InChIKey

KARDYNFJVPQHHS-ZBSMQTIBSA-N

Compound name

[(2S)-2-octadecanoyloxy-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]+	901.82188	323.7
[M+Na]+	923.80382	327.5
[M-H]-	899.80732	306.4
[M+NH4]+	918.84842	331.1
[M+K]+	939.77776	337.0
[M+H-H2O]+	883.81186	323.8
[M+HCOO]-	945.81280	319.2
[M+CH3COO]-	959.82845	319.3
[M+Na-2H]-	921.78927	301.3
[M]+	900.81405	325.5
[M]-	900.81515	325.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

901.82188

323.7

[M+Na]+

923.80382

327.5

[M-H]-

899.80732

306.4

[M+NH4]+

918.84842

331.1

[M+K]+

939.77776

337.0

[M+H-H2O]+

883.81186

323.8

[M+HCOO]-

945.81280

319.2

[M+CH3COO]-

959.82845

319.3

[M+Na-2H]-

921.78927

301.3

[M]+

900.81405

325.5

[M]-

900.81515

325.5

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

Tg(15:0/18:0/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe