CID 137323893

1,2-(8r,9r-epoxy-17e-octadecen-4,6-diynoyl)-3-(hexadecanoyl)-sn-glycerol

Structural Information

Molecular Formula
C54H80O8
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC#CC#C[C@@H]1[C@H](O1)CCCCCCCC=C)OC(=O)CCC#CC#C[C@@H]2[C@H](O2)CCCCCCCC=C
InChI
InChI=1S/C54H80O8/c1-4-7-10-13-16-17-18-19-20-21-24-27-36-43-51(55)58-46-54(61-52(56)44-37-30-28-34-41-49-47(59-49)39-32-25-22-14-11-8-5-2)62-53(57)45-38-31-29-35-42-50-48(60-50)40-33-26-23-15-12-9-6-3/h5-6,47-50,54H,2-4,7-27,32-33,36-40,43-46H2,1H3/t47-,48-,49-,50-/m1/s1
InChIKey
RHMBJXSRZFZMLJ-SGGCHTPCSA-N
Compound name
2,2-bis[7-[(2R,3R)-3-non-8-enyloxiran-2-yl]hepta-4,6-diynoyloxy]ethyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.5853 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.59258 354.0
[M+Na]+ 879.57452 355.5
[M-H]- 855.57802 352.4
[M+NH4]+ 874.61912 355.7
[M+K]+ 895.54846 356.1
[M+H-H2O]+ 839.58256 354.9
[M+HCOO]- 901.58350 355.9
[M+CH3COO]- 915.59915 261.3
[M+Na-2H]- 877.55997 351.7
[M]+ 856.58475 356.2
[M]- 856.58585 356.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.