CID 131760329

1-vaccenoyl-2-adrenoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C65H104O6
SMILES
CCCCCC/C=C\CCCCCCCCCC(=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\CCCCC
InChI
InChI=1S/C65H104O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-21,24-26,28-29,32-35,40-41,43-44,49,52,62H,4-6,8-9,11-15,18,22-23,27,30-31,36-39,42,45-48,50-51,53-61H2,1-3H3/b10-7-,19-16-,20-17-,24-21-,28-25-,29-26-,34-32-,35-33-,43-40-,44-41-,52-49-/t62-/m0/s1
InChIKey
ZDZGRFOKLODFJJ-DTKSAECMSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

980.78326 Da
Monoisotopic Mass

21.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.79054 335.4
[M+Na]+ 1003.7725 337.9
[M+NH4]+ 998.81708 337.4
[M+K]+ 1019.7464 342.1
[M-H]- 979.77598 321.8
[M+Na-2H]- 1001.7579 330.1
[M]+ 980.78271 333.6
[M]- 980.78381 333.6
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.