CID 131760915

1-oleoyl-2-osbondoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C61H108O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C61H108O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,19,25,27-28,31-33,37,40,46,49,59H,4-15,17-18,20-24,26,29-30,34-36,38-39,41-45,47-48,50-58H2,1-3H3/b19-16-,28-25-,32-31-,33-27-,40-37-,49-46-/t59-/m1/s1
InChIKey
WXSVAULNNMNWOH-SHCNUCRDSA-N
Compound name
[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

920.8197 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.82698 324.0
[M+Na]+ 943.80892 329.0
[M-H]- 919.81242 305.8
[M+NH4]+ 938.85352 329.8
[M+K]+ 959.78286 337.9
[M+H-H2O]+ 903.81696 323.2
[M+HCOO]- 965.81790 323.4
[M+CH3COO]- 979.83355 322.1
[M+Na-2H]- 941.79437 301.7
[M]+ 920.81915 324.7
[M]- 920.82025 324.7
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.