CID 137323907

1,3-(8r,9r-epoxy-octadec-13z,15z-dien-4,6-diynoyl)-2-(8-hydroxy-13e,17e-octadecadien-9,11-diynoyl)-sn-glycerol

Structural Information

Molecular Formula
C56H68O9
SMILES
CC/C=C\C=C/CCC[C@@H]1[C@H](O1)C#CC#CCCC(=O)OC[C@H](OC(=O)CCCCCCC(C#CC#C/C=C/CCC=C)O)OC(=O)CCC#CC#C[C@@H]2[C@H](O2)CCC/C=C\C=C/CC
InChI
InChI=1S/C56H68O9/c1-4-7-10-13-16-19-20-29-38-48(57)39-30-23-26-36-45-54(59)64-56(65-55(60)46-37-28-25-34-43-52-50(63-52)41-32-22-18-15-12-9-6-3)47-61-53(58)44-35-27-24-33-42-51-49(62-51)40-31-21-17-14-11-8-5-2/h4,8-9,11-18,48-52,56-57H,1,5-7,10,21-23,26,30-32,35-37,39-41,44-47H2,2-3H3/b11-8-,12-9-,16-13+,17-14-,18-15-/t48?,49-,50-,51-,52-,56-/m1/s1
InChIKey
MRRGSLVMABXBHQ-LPULISTDSA-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] (13E)-8-hydroxyoctadeca-13,17-dien-9,11-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

884.4863 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.49358 361.3
[M+Na]+ 907.47552 361.5
[M-H]- 883.47902 361.3
[M+NH4]+ 902.52012 361.5
[M+K]+ 923.44946 361.6
[M+H-H2O]+ 867.48356 361.4
[M+HCOO]- 929.48450 361.5
[M+CH3COO]- 943.50015 254.9
[M+Na-2H]- 905.46097 361.1
[M]+ 884.48575 361.5
[M]- 884.48685 361.5
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.