PubChemLite - Tg(14:0/15:0/18:2(9z,12z)) (C50H92O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C50H92O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-23-20-17-14-11-8-5-2/h16,19,24-25,47H,4-15,17-18,20-23,26-46H2,1-3H3/b19-16-,25-24-/t47-/m0/s1

InChIKey

HFHPULQIGJZKNH-KNTGKAQQSA-N

Compound name

[(2S)-2-pentadecanoyloxy-3-tetradecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-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]+	789.69668	299.6
[M+Na]+	811.67862	304.6
[M-H]-	787.68212	285.2
[M+NH4]+	806.72322	307.0
[M+K]+	827.65256	310.9
[M+H-H2O]+	771.68666	300.4
[M+HCOO]-	833.68760	298.0
[M+CH3COO]-	847.70325	299.3
[M+Na-2H]-	809.66407	280.0
[M]+	788.68885	300.6
[M]-	788.68995	300.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.69668

299.6

[M+Na]+

811.67862

304.6

[M-H]-

787.68212

285.2

[M+NH4]+

806.72322

307.0

[M+K]+

827.65256

310.9

[M+H-H2O]+

771.68666

300.4

[M+HCOO]-

833.68760

298.0

[M+CH3COO]-

847.70325

299.3

[M+Na-2H]-

809.66407

280.0

[M]+

788.68885

300.6

[M]-

788.68995

300.6

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

Tg(14:0/15:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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