PubChemLite - Tracylglycerol(14:0/14:1/14:0) (C45H84O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C45H84O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h15,18,42H,4-14,16-17,19-41H2,1-3H3/b18-15-

InChIKey

FSNNOULJUSMJGI-SDXDJHTJSA-N

Compound name

[3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 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]+	721.63408	285.8
[M+Na]+	743.61602	291.0
[M-H]-	719.61952	272.5
[M+NH4]+	738.66062	292.9
[M+K]+	759.58996	295.7
[M+H-H2O]+	703.62406	287.0
[M+HCOO]-	765.62500	285.2
[M+CH3COO]-	779.64065	287.5
[M+Na-2H]-	741.60147	267.7
[M]+	720.62625	286.7
[M]-	720.62735	286.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.63408

285.8

[M+Na]+

743.61602

291.0

[M-H]-

719.61952

272.5

[M+NH4]+

738.66062

292.9

[M+K]+

759.58996

295.7

[M+H-H2O]+

703.62406

287.0

[M+HCOO]-

765.62500

285.2

[M+CH3COO]-

779.64065

287.5

[M+Na-2H]-

741.60147

267.7

[M]+

720.62625

286.7

[M]-

720.62735

286.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe