PubChemLite - Tracylglycerol(15:0/18:2/15:0) (C51H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2)47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3/h16,19,25-26,48H,4-15,17-18,20-24,27-47H2,1-3H3/b19-16-,26-25-

InChIKey

PBQDFAXBQFTQKF-DHSNEXAOSA-N

Compound name

1,3-di(pentadecanoyloxy)propan-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]+	803.71228	307.4
[M+Na]+	825.69422	307.3
[M+NH4]+	820.73882	309.6
[M+K]+	841.66816	310.2
[M-H]-	801.69772	291.4
[M+Na-2H]-	823.67967	302.8
[M]+	802.70445	304.0
[M]-	802.70555	304.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.71228

307.4

[M+Na]+

825.69422

307.3

[M+NH4]+

820.73882

309.6

[M+K]+

841.66816

310.2

[M-H]-

801.69772

291.4

[M+Na-2H]-

823.67967

302.8

[M]+

802.70445

304.0

[M]-

802.70555

304.0

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

Tracylglycerol(15:0/18:2/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe