CID 131766423

Tracylglycerol(22:6/22:2/18:0)

Structural Information

Molecular Formula
C65H112O5
SMILES
CCCCCCCCCCCCCCCCCCOC[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)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C65H112O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-29,33,35,40,43,49,52,63H,4-6,8-9,11-15,18,21-24,27,30-32,34,36-39,41-42,44-48,50-51,53-62H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,35-33-,43-40-,52-49-/t63-/m1/s1
InChIKey
QMUIGJTZCRVJIK-YEYQJDHVSA-N
Compound name
[(2R)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

972.85095 Da
Monoisotopic Mass

24.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.85823 338.5
[M+Na]+ 995.84017 339.7
[M+NH4]+ 990.88477 339.1
[M+K]+ 1011.8141 344.2
[M-H]- 971.84367 320.3
[M+Na-2H]- 993.82562 331.5
[M]+ 972.85040 335.0
[M]- 972.85150 335.0
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.