CID 137323905

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

Structural Information

Molecular Formula
C56H68O8
SMILES
CC/C=C\C=C/CCC[C@@H]1[C@H](O1)C#CC#CCCC(=O)OC[C@H](OC(=O)CCCCCCCC#CC#C/C=C/CCC=C)OC(=O)CCC#CC#C[C@@H]2[C@H](O2)CCC/C=C\C=C/CC
InChI
InChI=1S/C56H68O8/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/h4,8-9,11-16,24-25,49-52,56H,1,5-7,10,21-23,26-29,34-35,38-42,45-48H2,2-3H3/b11-8-,12-9-,16-13+,24-14-,25-15-/t49-,50-,51-,52-,56-/m1/s1
InChIKey
CJDWIAGGEKECNM-YZGNTQEUSA-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)-octadeca-13,17-dien-9,11-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

868.4914 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.49868 361.1
[M+Na]+ 891.48062 361.3
[M-H]- 867.48412 360.9
[M+NH4]+ 886.52522 361.3
[M+K]+ 907.45456 361.3
[M+H-H2O]+ 851.48866 361.1
[M+HCOO]- 913.48960 361.3
[M+CH3COO]- 927.50525 254.9
[M+Na-2H]- 889.46607 360.8
[M]+ 868.49085 361.3
[M]- 868.49195 361.3
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.