PubChemLite - Tracylglycerol(16:0/14:1/16:1) (C49H90O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H90O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-46(55-49(52)43-40-37-34-31-26-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h15,18-19,22,46H,4-14,16-17,20-21,23-45H2,1-3H3/b18-15-,22-19-/t46-/m1/s1

InChIKey

JFLREXIUYJMWAZ-HLWBBGRPSA-N

Compound name

[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate

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]+	775.68105	296.4
[M+Na]+	797.66299	301.6
[M-H]-	773.66649	282.5
[M+NH4]+	792.70759	303.9
[M+K]+	813.63693	307.5
[M+H-H2O]+	757.67103	297.4
[M+HCOO]-	819.67197	295.2
[M+CH3COO]-	833.68762	296.8
[M+Na-2H]-	795.64844	277.3
[M]+	774.67322	297.4
[M]-	774.67432	297.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.68105

296.4

[M+Na]+

797.66299

301.6

[M-H]-

773.66649

282.5

[M+NH4]+

792.70759

303.9

[M+K]+

813.63693

307.5

[M+H-H2O]+

757.67103

297.4

[M+HCOO]-

819.67197

295.2

[M+CH3COO]-

833.68762

296.8

[M+Na-2H]-

795.64844

277.3

[M]+

774.67322

297.4

[M]-

774.67432

297.4

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

Tracylglycerol(16:0/14:1/16:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe