CID 131757595

Tracylglycerol(22:0/20:2/18:0)

Structural Information

Molecular Formula
C63H120O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C63H120O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,61H,4-16,18-19,21-25,27-28,30-60H2,1-3H3/b20-17-,29-26-/t61-/m1/s1
InChIKey
NJFXQBUHWRCFMV-YAGAPKITSA-N
Compound name
[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

956.9136 Da
Monoisotopic Mass

27.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.92088 338.0
[M+Na]+ 979.90282 340.3
[M-H]- 955.90632 315.9
[M+NH4]+ 974.94742 342.7
[M+K]+ 995.87676 351.9
[M+H-H2O]+ 939.91086 336.9
[M+HCOO]- 1001.9118 333.4
[M+CH3COO]- 1015.9275 330.6
[M+Na-2H]- 977.88827 313.1
[M]+ 956.91305 339.8
[M]- 956.91415 339.8
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.