CID 137323895

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

Structural Information

Molecular Formula
C56H66O9
SMILES
CC/C=C\C=C/CCC[C@H]1O[C@@H]1C#CC#CCCC(=O)OCC(OC(=O)CCC#CC#C[C@H]2O[C@@H]2CCC/C=C\C=C/CC)OC(=O)CCC#CC#C[C@H]3O[C@@H]3CCC/C=C\C=C/CC
InChI
InChI=1S/C56H66O9/c1-4-7-10-13-16-19-28-37-47-50(61-47)40-31-22-25-34-43-53(57)60-46-56(64-54(58)44-35-26-23-32-41-51-48(62-51)38-29-20-17-14-11-8-5-2)65-55(59)45-36-27-24-33-42-52-49(63-52)39-30-21-18-15-12-9-6-3/h7-18,47-52,56H,4-6,19-21,28-30,34-39,43-46H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,17-14-,18-15-/t47-,48-,49-,50-,51-,52-/m1/s1
InChIKey
KJSHRCSZEYAXHH-CGIRRWDMSA-N
Compound name
2,2-bis[7-[(2R,3R)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoyloxy]ethyl 7-[(2R,3R)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

882.4707 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.47798 361.3
[M+Na]+ 905.45992 361.5
[M-H]- 881.46342 361.2
[M+NH4]+ 900.50452 361.5
[M+K]+ 921.43386 361.5
[M+H-H2O]+ 865.46796 125.1
[M+HCOO]- 927.46890 361.6
[M+CH3COO]- 941.48455 254.8
[M+Na-2H]- 903.44537 124.7
[M]+ 882.47015 361.6
[M]- 882.47125 361.6
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.