CID 131765202

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

Structural Information

Molecular Formula
C65H112O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
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/h8,11,16-17,19-20,25-26,28-29,34,36,41,44,50,53,63H,4-7,9-10,12-15,18,21-24,27,30-33,35,37-40,42-43,45-49,51-52,54-62H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,29-26-,36-34-,44-41-,53-50-/t63-/m1/s1
InChIKey
DELLBLUNUXUXRY-PHBCQORJSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] (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 331.4
[M+Na]+ 995.84017 337.0
[M-H]- 971.84367 313.5
[M+NH4]+ 990.88477 337.8
[M+K]+ 1011.8141 346.6
[M+H-H2O]+ 955.84821 330.4
[M+HCOO]- 1017.8492 331.1
[M+CH3COO]- 1031.8648 329.9
[M+Na-2H]- 993.82562 308.8
[M]+ 972.85040 332.2
[M]- 972.85150 332.2
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.