CID 131756448

Tracylglycerol(18:0/22:6/20:5)

Structural Information

Molecular Formula
C63H100O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,31,33,35,38-39,42,44,47-48,51,60H,4-6,9,12-15,18,21-24,27,30,32,34,36-37,40-41,43,45-46,49-50,52-59H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,33-31-,38-35-,42-39-,47-44-,51-48-/t60-/m0/s1
InChIKey
RGEZBXPRDPDBNY-NHHCUWNXSA-N
Compound name
[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

952.752 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.75928 322.3
[M+Na]+ 975.74122 330.7
[M-H]- 951.74472 310.6
[M+NH4]+ 970.78582 332.5
[M+K]+ 991.71516 337.9
[M+H-H2O]+ 935.74926 322.4
[M+HCOO]- 997.75020 323.6
[M+CH3COO]- 1011.7659 322.8
[M+Na-2H]- 973.72667 302.5
[M]+ 952.75145 322.9
[M]- 952.75255 322.9
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.