CID 131766316

1-docosapentaenoyl-2-pentadecanoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C62H98O6
SMILES
CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C62H98O6/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/h7-8,10-11,16-17,19-20,25-28,31-34,37-38,40-41,45,48,59H,4-6,9,12-15,18,21-24,29-30,35-36,39,42-44,46-47,49-58H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,40-37-,41-38-,48-45-/t59-/m1/s1
InChIKey
VPVBIAWCPSKQHG-UQHVLRAPSA-N
Compound name
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-pentadecanoyloxypropyl] (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

938.7363 Da
Monoisotopic Mass

20.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.74358 319.6
[M+Na]+ 961.72552 328.1
[M-H]- 937.72902 308.3
[M+NH4]+ 956.77012 329.8
[M+K]+ 977.69946 334.9
[M+H-H2O]+ 921.73356 319.8
[M+HCOO]- 983.73450 321.2
[M+CH3COO]- 997.75015 320.3
[M+Na-2H]- 959.71097 300.1
[M]+ 938.73575 320.0
[M]- 938.73685 320.0
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.