CID 131762102

1-meadoyl-2-docosapentaenoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C67H102O6
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C67H102O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-30,33-34,36-38,41-43,45-47,50-51,54,64H,4-6,9,12-15,18,21-24,31-32,35,39-40,44,48-49,52-53,55-63H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,30-27-,36-33-,37-34-,41-38-,45-42-,46-43-,50-47-,54-51-/t64-/m0/s1
InChIKey
INLMXRDSHHXWSI-DVDIIWMPSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1002.76764 Da
Monoisotopic Mass

20.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1003.7749 336.5
[M+Na]+ 1025.7569 340.2
[M+NH4]+ 1020.8015 338.6
[M+K]+ 1041.7308 344.2
[M-H]- 1001.7604 324.7
[M+Na-2H]- 1023.7423 331.9
[M]+ 1002.7671 335.4
[M]- 1002.7682 335.4
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.