PubChemLite - Tracylglycerol(14:1/18:2/18:0) (C53H98O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H98O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-49-51(50-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h15,17-18,20,25,27,51H,4-14,16,19,21-24,26,28-50H2,1-3H3/b18-15-,20-17-,27-25-/t51-/m1/s1

InChIKey

DRFXCOVKJZVHKO-VIBZLMJOSA-N

Compound name

[(2R)-1-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (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]+	815.74874	306.5
[M+Na]+	837.73068	311.0
[M-H]-	813.73418	288.8
[M+NH4]+	832.77528	311.4
[M+K]+	853.70462	318.1
[M+H-H2O]+	797.73872	306.2
[M+HCOO]-	859.73966	306.2
[M+CH3COO]-	873.75531	305.1
[M+Na-2H]-	835.71613	285.5
[M]+	814.74091	307.1
[M]-	814.74201	307.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

815.74874

306.5

[M+Na]+

837.73068

311.0

[M-H]-

813.73418

288.8

[M+NH4]+

832.77528

311.4

[M+K]+

853.70462

318.1

[M+H-H2O]+

797.73872

306.2

[M+HCOO]-

859.73966

306.2

[M+CH3COO]-

873.75531

305.1

[M+Na-2H]-

835.71613

285.5

[M]+

814.74091

307.1

[M]-

814.74201

307.1

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

Tracylglycerol(14:1/18:2/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe