CID 131766014

1-stearidonoyl-2-osbondoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C65H96O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H96O6/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/h7,9-10,12,16-21,25-29,32-36,40-45,49-50,52-53,62H,4-6,8,11,13-15,22-24,30-31,37-39,46-48,51,54-61H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,43-40-,44-41-,45-42-,52-49-,53-50-/t62-/m0/s1
InChIKey
MEHRBEUTAGEYNM-JSWCWQSQSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

972.7207 Da
Monoisotopic Mass

18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.72798 328.3
[M+Na]+ 995.70992 332.6
[M+NH4]+ 990.75452 330.5
[M+K]+ 1011.6839 336.1
[M-H]- 971.71342 317.9
[M+Na-2H]- 993.69537 324.7
[M]+ 972.72015 327.7
[M]- 972.72125 327.7
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.