CID 56937626

1-tridecanoyl-2-(9z-hexadecenoyl)-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C54H90O6
SMILES
CCCCCCCCCCCCC(=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)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C54H90O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h7,10,16,19-20,23-25,27-28,31-32,38,41,51H,4-6,8-9,11-15,17-18,21-22,26,29-30,33-37,39-40,42-50H2,1-3H3/b10-7-,19-16-,23-20-,25-24-,28-27-,32-31-,41-38-/t51-/m1/s1
InChIKey
RMEXVEYUNDTJNH-UVQQYDNDSA-N
Compound name
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.67377 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.68105 302.5
[M+Na]+ 857.66299 310.0
[M-H]- 833.66649 290.9
[M+NH4]+ 852.70759 311.5
[M+K]+ 873.63693 315.5
[M+H-H2O]+ 817.67103 303.2
[M+HCOO]- 879.67197 303.7
[M+CH3COO]- 893.68762 304.3
[M+Na-2H]- 855.64844 284.0
[M]+ 834.67322 302.9
[M]- 834.67432 302.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.