CID 137323897

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

Structural Information

Molecular Formula
C52H72O8
SMILES
CCCCCCCCCCCCCC(=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/C52H72O8/c1-4-7-10-13-16-17-18-19-22-25-35-42-50(54)59-52(60-51(55)43-36-29-27-33-40-48-46(58-48)38-31-24-21-15-12-9-6-3)44-56-49(53)41-34-28-26-32-39-47-45(57-47)37-30-23-20-14-11-8-5-2/h8-9,11-12,14-15,20-21,45-48,52H,4-7,10,13,16-19,22-25,30-31,34-38,41-44H2,1-3H3/b11-8-,12-9-,20-14-,21-15-/t45-,46-,47-,48-,52-/m1/s1
InChIKey
AZARSHIWRNYPBT-UCRBJODQSA-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] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.5227 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.52998 352.5
[M+Na]+ 847.51192 354.3
[M-H]- 823.51542 351.3
[M+NH4]+ 842.55652 354.3
[M+K]+ 863.48586 354.6
[M+H-H2O]+ 807.51996 353.5
[M+HCOO]- 869.52090 354.8
[M+CH3COO]- 883.53655 260.2
[M+Na-2H]- 845.49737 350.5
[M]+ 824.52215 354.7
[M]- 824.52325 354.7
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.