PubChemLite - Tracylglycerol(14:1/20:0/14:1) (C51H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2)47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3/h14-15,17-18,48H,4-13,16,19-47H2,1-3H3/b17-14-,18-15-

InChIKey

BBRNBVOOAMVQNW-UBTQEXSZSA-N

Compound name

1,3-bis[[(Z)-tetradec-9-enoyl]oxy]propan-2-yl icosanoate

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(14:1/20:0/14:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe