CID 131766217

1-eicosapentaenoyl-2-stearoyl-3-docosapentaenoyl-glycerol

Structural Information

Molecular Formula
C63H102O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H102O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,31,33,35,37-38,41,43,46,60H,4-6,9,12-15,18,21-24,27,30,32,34,36,39-40,42,44-45,47-59H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,33-31-,37-35-,41-38-,46-43-/t60-/m0/s1
InChIKey
NHVPEYZRZDJCKH-OECJDHGFSA-N
Compound name
[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

954.76764 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.77492 323.7
[M+Na]+ 977.75686 331.4
[M-H]- 953.76036 311.2
[M+NH4]+ 972.80146 333.5
[M+K]+ 993.73080 339.2
[M+H-H2O]+ 937.76490 323.7
[M+HCOO]- 999.76584 324.2
[M+CH3COO]- 1013.7815 323.8
[M+Na-2H]- 975.74231 303.4
[M]+ 954.76709 324.5
[M]- 954.76819 324.5
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.