CID 137323904

1,3-(8r,9r-epoxy-octadec-13z,15z-dien-4,6-diynoyl)-2-(9,12-octadecadiynoyl)-sn-glycerol

Structural Information

Molecular Formula
C56H72O8
SMILES
CCCCCC#CCC#CCCCCCCCC(=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/C56H72O8/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,4-7,10,13,18,21-23,26-29,34-35,38-42,45-48H2,1-3H3/b11-8-,12-9-,24-14-,25-15-/t49-,50-,51-,52-,56-/m1/s1
InChIKey
BVQNUGBQIPCAQY-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] octadeca-9,12-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.5227 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.52998 361.0
[M+Na]+ 895.51192 361.2
[M-H]- 871.51542 360.9
[M+NH4]+ 890.55652 361.2
[M+K]+ 911.48586 361.3
[M+H-H2O]+ 855.51996 361.1
[M+HCOO]- 917.52090 361.3
[M+CH3COO]- 931.53655 254.9
[M+Na-2H]- 893.49737 360.8
[M]+ 872.52215 361.3
[M]- 872.52325 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.