CID 131765227

1-adrenoyl-2-pentadecanoyl-3-docosapentaenoyl-glycerol

Structural Information

Molecular Formula
C62H102O6
SMILES
CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C62H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,31-34,37-38,40-41,59H,4-6,8-9,11-15,18,21-24,29-30,35-36,39,42-58H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,40-37-,41-38-/t59-/m1/s1
InChIKey
KLWNNSMWLHKINZ-GKWLYJDYSA-N
Compound name
[(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

942.76764 Da
Monoisotopic Mass

21.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.77492 322.4
[M+Na]+ 965.75686 329.7
[M-H]- 941.76036 309.4
[M+NH4]+ 960.80146 331.9
[M+K]+ 981.73080 337.5
[M+H-H2O]+ 925.76490 322.5
[M+HCOO]- 987.76584 322.4
[M+CH3COO]- 1001.7815 322.3
[M+Na-2H]- 963.74231 302.0
[M]+ 942.76709 323.3
[M]- 942.76819 323.3
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.