CID 137323899

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

Structural Information

Molecular Formula
C56H80O8
SMILES
CCCCCCCCCCCCCCCCCC(=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/C56H80O8/c1-4-7-10-13-16-17-18-19-20-21-22-23-26-29-39-46-54(58)63-56(64-55(59)47-40-33-31-37-44-52-50(62-52)42-35-28-25-15-12-9-6-3)48-60-53(57)45-38-32-30-36-43-51-49(61-51)41-34-27-24-14-11-8-5-2/h8-9,11-12,14-15,24-25,49-52,56H,4-7,10,13,16-23,26-29,34-35,38-42,45-48H2,1-3H3/b11-8-,12-9-,24-14-,25-15-/t49-,50-,51-,52-,56-/m1/s1
InChIKey
XFXPCESVAAXAPH-XOXPLLLWSA-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] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.5853 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.59258 355.2
[M+Na]+ 903.57452 356.9
[M-H]- 879.57802 353.8
[M+NH4]+ 898.61912 357.0
[M+K]+ 919.54846 357.4
[M+H-H2O]+ 863.58256 356.1
[M+HCOO]- 925.58350 357.2
[M+CH3COO]- 939.59915 261.6
[M+Na-2H]- 901.55997 352.9
[M]+ 880.58475 357.4
[M]- 880.58585 357.4
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.