CID 131766411

Tracylglycerol(22:6/22:1/18:0)

Structural Information

Molecular Formula
C65H114O5
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\CCCCCCCC
InChI
InChI=1S/C65H114O5/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/h7,10,16,19,25-26,28-29,33,35,40,43,49,52,63H,4-6,8-9,11-15,17-18,20-24,27,30-32,34,36-39,41-42,44-48,50-51,53-62H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,35-33-,43-40-,52-49-/t63-/m1/s1
InChIKey
RBHUIQLRFSJGGO-QCZNQCGPSA-N
Compound name
[(2R)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

974.86664 Da
Monoisotopic Mass

24.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.87392 333.2
[M+Na]+ 997.85586 338.2
[M-H]- 973.85936 314.4
[M+NH4]+ 992.90046 339.3
[M+K]+ 1013.8298 348.3
[M+H-H2O]+ 957.86390 332.1
[M+HCOO]- 1019.8648 332.1
[M+CH3COO]- 1033.8805 330.8
[M+Na-2H]- 995.84131 310.1
[M]+ 974.86609 334.2
[M]- 974.86719 334.2
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.