CID 131762489

1-erucoyl-2-osbondoyl-3-docosadienoyl-glycerol

Structural Information

Molecular Formula
C69H118O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C69H118O6/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/h16,18-19,21,25-30,36,39,45,48,54,57,66H,4-15,17,20,22-24,31-35,37-38,40-44,46-47,49-53,55-56,58-65H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,30-27-,39-36-,48-45-,57-54-/t66-/m1/s1
InChIKey
SUQUGUAIZJXNSA-WAPALJNTSA-N
Compound name
[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1042.8928 Da
Monoisotopic Mass

25.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.9001 352.6
[M+Na]+ 1065.8820 353.4
[M+NH4]+ 1060.9266 354.4
[M+K]+ 1081.8560 358.9
[M-H]- 1041.8855 335.5
[M+Na-2H]- 1063.8675 344.9
[M]+ 1042.8923 349.7
[M]- 1042.8933 349.7
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.