CID 131757507

1-behenoyl-2-erucoyl-3-osbondoyl-glycerol

Structural Information

Molecular Formula
C69H122O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C69H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,27-28,30,34,37,43,46,52,55,66H,4-15,17-18,20-24,26,29,31-33,35-36,38-42,44-45,47-51,53-54,56-65H2,1-3H3/b19-16-,28-25-,30-27-,37-34-,46-43-,55-52-/t66-/m1/s1
InChIKey
DBKXXPRKGQOYRO-JJXBRJLJSA-N
Compound name
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1046.9242 Da
Monoisotopic Mass

27.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.9315 355.7
[M+Na]+ 1069.9134 355.6
[M+NH4]+ 1064.9580 357.4
[M+K]+ 1085.8874 361.4
[M-H]- 1045.9169 337.0
[M+Na-2H]- 1067.8989 347.2
[M]+ 1046.9237 352.1
[M]- 1046.9247 352.1
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.