PubChemLite - Tracylglycerol(14:1/14:0/18:0) (C49H94O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C49H94O5/c1-4-7-10-13-16-19-22-23-24-25-26-29-32-35-38-41-44-52-45-47(54-49(51)43-40-37-34-31-28-21-18-15-12-9-6-3)46-53-48(50)42-39-36-33-30-27-20-17-14-11-8-5-2/h14,17,47H,4-13,15-16,18-46H2,1-3H3/b17-14-/t47-/m1/s1

InChIKey

RLNBLCHMLTXMQH-BJQOKWRCSA-N

Compound name

[(2R)-1-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate

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]+	763.71742	298.5
[M+Na]+	785.69936	302.4
[M-H]-	761.70286	280.6
[M+NH4]+	780.74396	302.8
[M+K]+	801.67330	308.8
[M+H-H2O]+	745.70740	298.5
[M+HCOO]-	807.70834	297.9
[M+CH3COO]-	821.72399	297.0
[M+Na-2H]-	783.68481	278.0
[M]+	762.70959	299.2
[M]-	762.71069	299.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

763.71742

298.5

[M+Na]+

785.69936

302.4

[M-H]-

761.70286

280.6

[M+NH4]+

780.74396

302.8

[M+K]+

801.67330

308.8

[M+H-H2O]+

745.70740

298.5

[M+HCOO]-

807.70834

297.9

[M+CH3COO]-

821.72399

297.0

[M+Na-2H]-

783.68481

278.0

[M]+

762.70959

299.2

[M]-

762.71069

299.2

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

Tracylglycerol(14:1/14:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe