CID 131757735

Tracylglycerol(22:0/18:4/22:6)

Structural Information

Molecular Formula
C65H106O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[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)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H106O6/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/h7,9-10,12,16,18-19,21,25,27-28,32,34,36,39,42,44,47-48,51,62H,4-6,8,11,13-15,17,20,22-24,26,29-31,33,35,37-38,40-41,43,45-46,49-50,52-61H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,34-32-,36-27-,42-39-,47-44-,51-48-/t62-/m1/s1
InChIKey
NTTOVVOWWURMGH-WBYYETTJSA-N
Compound name
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

982.79895 Da
Monoisotopic Mass

22.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.80623 329.1
[M+Na]+ 1005.7882 336.5
[M-H]- 981.79167 315.9
[M+NH4]+ 1000.8328 338.9
[M+K]+ 1021.7621 345.0
[M+H-H2O]+ 965.79621 329.0
[M+HCOO]- 1027.7972 328.9
[M+CH3COO]- 1041.8128 328.6
[M+Na-2H]- 1003.7736 308.2
[M]+ 982.79840 330.2
[M]- 982.79950 330.2
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.