CID 137323898

1,3-(8r,9r-epoxy-octadec-13z,15z-dien-4,6-diynoyl)-2-(hexadecanoyl)-sn-glycerol

Structural Information

Molecular Formula
C54H76O8
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC#CC#C[C@@H]1[C@H](O1)CCC/C=C\C=C/CC)OC(=O)CCC#CC#C[C@@H]2[C@H](O2)CCC/C=C\C=C/CC
InChI
InChI=1S/C54H76O8/c1-4-7-10-13-16-17-18-19-20-21-24-27-37-44-52(56)61-54(62-53(57)45-38-31-29-35-42-50-48(60-50)40-33-26-23-15-12-9-6-3)46-58-51(55)43-36-30-28-34-41-49-47(59-49)39-32-25-22-14-11-8-5-2/h8-9,11-12,14-15,22-23,47-50,54H,4-7,10,13,16-21,24-27,32-33,36-40,43-46H2,1-3H3/b11-8-,12-9-,22-14-,23-15-/t47-,48-,49-,50-,54-/m1/s1
InChIKey
RWNGIBLWHAVIOK-FNKXRXPSSA-N
Compound name
[(1R)-1,2-bis[7-[(2R,3R)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoyloxy]ethyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.554 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.56128 353.9
[M+Na]+ 875.54322 355.6
[M-H]- 851.54672 352.6
[M+NH4]+ 870.58782 355.6
[M+K]+ 891.51716 356.0
[M+H-H2O]+ 835.55126 354.8
[M+HCOO]- 897.55220 356.0
[M+CH3COO]- 911.56785 260.9
[M+Na-2H]- 873.52867 351.7
[M]+ 852.55345 356.0
[M]- 852.55455 356.0
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.