CID 131753458

Tg(14:0/16:1(9z)/18:2(9z,12z))

Structural Information

Molecular Formula
C51H92O6
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,19-20,23-25,48H,4-15,17-18,21-22,26-47H2,1-3H3/b19-16-,23-20-,25-24-/t48-/m0/s1
InChIKey
IWSNEFQVYNGXGZ-ZWSZJGPESA-N
Compound name
[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

800.6894 Da
Monoisotopic Mass

19.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.69668 305.4
[M+Na]+ 823.67862 305.7
[M+NH4]+ 818.72322 307.6
[M+K]+ 839.65256 308.5
[M-H]- 799.68212 290.1
[M+Na-2H]- 821.66407 301.2
[M]+ 800.68885 302.3
[M]- 800.68995 302.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.