PubChemLite - Tracylglycerol(16:1/16:0/16:1) (C51H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-20,22-23,48H,4-18,21,24-47H2,1-3H3/b22-19-,23-20-

InChIKey

XYKBFKVMVVJQIJ-IKJQKJQYSA-N

Compound name

1,3-bis[[(Z)-hexadec-9-enoyl]oxy]propan-2-yl 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]+	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(16:1/16:0/16:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe