CID 53478131

1-(6z,9z,12z-octadecatrienoyl)-2-docosanoyl-sn-glycerol

Structural Information

Molecular Formula
C43H78O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H78O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,27,29,41,44H,3-11,13,15-17,19-22,24-26,28,30-40H2,1-2H3/b14-12-,23-18-,29-27-/t41-/m0/s1
InChIKey
WHZBAPHGAMGIDL-JWYCNVSLSA-N
Compound name
[(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

674.5849 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.59218 276.0
[M+Na]+ 697.57412 277.2
[M+NH4]+ 692.61872 276.4
[M+K]+ 713.54806 278.0
[M-H]- 673.57762 261.2
[M+Na-2H]- 695.55957 273.7
[M]+ 674.58435 272.4
[M]- 674.58545 272.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.