CID 131757577

1-behenoyl-2-g-linolenoyl-3-docosapentaenoyl-glycerol

Structural Information

Molecular Formula
C65H110O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C65H110O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,32,34,36,39,42,44,47,62H,4-6,8-9,11-15,17,20,22-24,26,29-31,33,35,37-38,40-41,43,45-46,48-61H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,34-32-,36-27-,42-39-,47-44-/t62-/m1/s1
InChIKey
GJWRDMCVYDXIDS-PUKGCBODSA-N
Compound name
[(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

986.83026 Da
Monoisotopic Mass

23.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.83754 340.5
[M+Na]+ 1009.8195 341.7
[M+NH4]+ 1004.8641 342.4
[M+K]+ 1025.7934 346.4
[M-H]- 985.82298 324.6
[M+Na-2H]- 1007.8049 334.0
[M]+ 986.82971 337.8
[M]- 986.83081 337.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.